design_id,rank,batch,central_heterocycle,smiles,isomeric_smiles_pose,vina_score,ligand_efficiency,buried_sasa_pct,sa_score,mw,clogp,tpsa,qed,hbd,hba,rotatable_bonds,heavy_atoms,aromatic_rings,fsp3,formal_charge,murcko_scaffold,n_contact_residues,contact_residues,total_interactions,hbonds,hydrophobic,pi_stacking,cation_pi,halogen_bonds,anchor_phe203_hbond,anchor_tyr249_pistack,anchor_arg95_cationpi,sam_centroid_dist_ang,sam_adenine_occupancy,sam_ribose_occupancy,sam_methionine_arm_occupancy,hlm_clint_ml_min_g,hepatocyte_clint,logd_7_4,logs_aqueous,half_life_h,ppb_pct,caco2_logpapp,herg_prob,cyp3a4_inhib_prob,cyp2d6_inhib_prob,dili_prob,ames_prob,bbb_prob,pose_file
63_SAMT_II260824212126692980102a,1,2,quinoline,Cc1ccc(C[NH2+]C(C)Cc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)o1,Cc1ccc(C[NH2+][C@H](C)Cc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)o1,-14.8,0.4353,75.7,4.2738,452.578,4.2728,71.74,0.4589,2,3,6,34,4,0.3103,1,O=C1NCC2(CC2)c2cc(-c3cc(CC[NH2+]Cc4ccco4)nc4ccccc34)ccc21,10,ARG95;GLY172;PHE175;PRO177;PHE178;ILE191;ASP202;PHE203;LEU246;TYR249,11,4,6,0,1,0,1,0,1,0.95,1.0,1.0,1.0,18.154,9.329,2.1299,-3.8776,41.0379,88.0949,-5.2762,0.9625,0.728,0.6989,0.1652,0.4548,0.4543,structures/63_SAMT_II260824212126692980102a_complex.pdb
63_SAMT_II260824212126692912063a,2,2,quinoline,O=C(Cc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1)NCc1n[nH]c(=O)[nH]1,O=C(Cc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1)NCc1n[nH]c(=O)[nH]1,-14.7,0.4324,77.7,3.5101,454.49,1.9471,132.63,0.3659,4,5,5,34,4,0.24,0,O=C(Cc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1)NCc1n[nH]c(=O)[nH]1,9,ARG95;GLY172;ILE191;VAL192;ASP202;PHE203;SER244;LEU246;TYR249,10,6,4,0,0,0,1,0,0,0.61,1.0,1.0,1.0,5.7423,-5.616,0.4874,-4.5742,13.4287,86.0996,-6.0387,0.2543,0.2211,0.0113,0.9631,0.372,0.4461,structures/63_SAMT_II260824212126692912063a_complex.pdb
63_SAMT_II2608242121266929124520a,3,2,quinoline,Cc1cc(CC(C)[NH2+]Cc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)[nH]n1,Cc1cc(C[C@@H](C)[NH2+]Cc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)[nH]n1,-14.5,0.4265,75.7,4.4746,452.582,3.4029,87.28,0.419,3,3,6,34,4,0.3214,1,O=C1NCC2(CC2)c2cc(-c3cc(C[NH2+]CCc4ccn[nH]4)nc4ccccc34)ccc21,8,ARG95;PRO177;ILE191;PHE203;SER244;LEU245;LEU246;TYR249,10,4,5,0,1,0,1,0,1,1.32,1.0,1.0,1.0,10.3136,-4.9992,0.9868,-3.2208,31.4507,74.149,-5.8738,0.903,0.5705,0.2618,0.0926,0.2339,0.2262,structures/63_SAMT_II2608242121266929124520a_complex.pdb
63_SAMT_II260824212126692967377a,4,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc(OCC5CC5)n4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc(OCC5CC5)n4)nc4ccccc34)ccc21,-14.5,0.4265,74.4,3.2231,447.538,5.5276,64.11,0.4371,1,4,5,34,4,0.2759,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc(OCC5CC5)n4)nc4ccccc34)ccc21,8,PHE175;PRO177;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,9,3,6,0,0,0,1,0,0,1.33,1.0,1.0,1.0,42.5507,33.4017,3.8074,-5.988,76.8976,102.1984,-4.9213,0.855,0.4404,0.1203,0.95,0.75,0.8052,structures/63_SAMT_II260824212126692967377a_complex.pdb
63_SAMT_II2608242113216051108051b,5,1+2,7-azaindole,CCc1nc(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)nc(OC)n1,CCc1nc(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)nc(OC)n1,-14.4,0.4364,76.5,3.6841,441.495,3.5045,117.71,0.4338,3,7,5,33,4,0.2917,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5ncncn5)cc34)ccc21,6,ARG95;ILE191;PHE203;SER244;LEU246;TYR249,8,4,3,0,1,0,1,0,1,0.43,1.0,1.0,1.0,20.3044,10.6622,2.9335,-5.3802,71.6857,96.5865,-5.2682,0.8931,0.9365,0.1166,0.9857,0.6754,0.4619,structures/63_SAMT_II2608242113216051108051b_complex.pdb
63_SAMT_II260824211321605179850a,6,1+2,7-azaindole,C[NH+]1CCC2(CCC2[NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)C1,C[NH+]1CC[C@]2(CC[C@@H]2[NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)C1,-14.4,0.45,81.0,5.9713,429.568,1.267,78.83,0.506,4,2,3,32,3,0.4615,2,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]C5CCC56CC[NH2+]C6)cc34)ccc21,9,ARG95;GLY172;SER173;PHE175;ILE191;PHE203;LEU245;LEU246;TYR249,13,5,5,1,2,0,1,1,1,0.22,1.0,1.0,1.0,-2.8278,-29.2084,-0.4845,-2.8266,53.3174,51.8466,-6.3186,0.909,0.3791,0.0209,0.0001,0.1664,0.0116,structures/63_SAMT_II260824211321605179850a_complex.pdb
63_SAMT_II2608242121266929102499a,7,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(N4CC(Cn5ccnn5)C4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(N4CC(Cn5ccnn5)C4)nc4ccccc34)ccc21,-14.4,0.4364,76.8,3.4448,436.519,3.4047,75.94,0.5307,1,5,4,33,4,0.3077,0,O=C1NCC2(CC2)c2cc(-c3cc(N4CC(Cn5ccnn5)C4)nc4ccccc34)ccc21,7,ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,12,7,3,1,1,0,1,1,1,1.22,1.0,1.0,1.0,26.1847,11.4493,3.1547,-5.2612,40.0684,97.2682,-5.1924,0.8912,0.753,0.3023,0.9085,0.6935,0.7697,structures/63_SAMT_II2608242121266929102499a_complex.pdb
63_SAMT_II260824212126692940611a,8,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5[nH]ncc5Br)n4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5[nH]ncc5Br)n4)nc4ccccc34)ccc21,-14.4,0.4235,77.9,3.5335,513.355,4.8794,109.59,0.3561,2,6,3,34,5,0.16,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5ccn[nH]5)n4)nc4ccccc34)ccc21,9,ARG95;CYS174;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,12,5,3,1,1,2,1,1,1,0.9,1.0,1.0,1.0,28.6208,16.3577,3.1951,-5.9153,86.7825,101.6761,-5.0152,0.8213,0.7829,0.0781,0.9966,0.8451,0.6151,structures/63_SAMT_II260824212126692940611a_complex.pdb
63_SAMT_II260824212126692948057a,9,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc([NH2+]C5CCC5)n4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc([NH2+]C5CCC5)n4)nc4ccccc34)ccc21,-14.4,0.4235,77.6,3.9125,448.55,3.8812,84.38,0.4963,2,4,4,34,4,0.2857,1,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc([NH2+]C5CCC5)n4)nc4ccccc34)ccc21,8,GLY172;PHE175;PRO177;ILE191;ASP202;PHE203;LEU246;TYR249,10,4,5,1,0,0,1,1,0,0.83,1.0,1.0,1.0,16.019,6.8981,2.2068,-4.6366,54.9744,93.1083,-5.4644,0.9633,0.9039,0.4065,0.8574,0.6668,0.3824,structures/63_SAMT_II260824212126692948057a_complex.pdb
63_SAMT_II260824212126692984865a,10,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(OCC5CC5)n4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(OCC5CC5)n4)nc4ccccc34)ccc21,-14.4,0.4235,75.6,3.3033,448.526,4.9226,77.0,0.4688,1,5,5,34,4,0.2857,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(OCC5CC5)n4)nc4ccccc34)ccc21,7,PHE175;PRO177;ILE191;ASP202;PHE203;LEU246;TYR249,8,3,5,0,0,0,1,0,0,1.13,1.0,1.0,1.0,28.7712,24.3973,3.5787,-5.6628,65.3233,100.753,-4.8932,0.903,0.6794,0.1802,0.9628,0.6872,0.772,structures/63_SAMT_II260824212126692984865a_complex.pdb
63_SAMT_II260824212126692986480a,11,2,quinoline,CCNc1cc(OC)nc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)n1,CCNc1cc(OC)nc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)n1,-14.4,0.4235,72.1,3.3197,451.53,4.5742,89.03,0.462,2,6,5,34,4,0.2593,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ncccn4)nc4ccccc34)ccc21,6,ILE191;PHE203;SER244;LEU245;LEU246;TYR249,8,3,4,1,0,0,1,1,0,1.49,1.0,1.0,1.0,42.9746,30.4187,3.477,-5.4752,71.3575,99.6857,-5.018,0.9135,0.6376,0.0966,0.9895,0.826,0.6849,structures/63_SAMT_II260824212126692986480a_complex.pdb
63_SAMT_II260824212126692902086b,12,2,quinoline,Cc1cc(-c2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]2)on1,Cc1cc(-c2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]2)on1,-14.3,0.4206,78.2,3.4878,446.51,5.6353,83.81,0.3759,2,4,3,34,5,0.1786,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5ccno5)[nH]4)nc4ccccc34)ccc21,9,ARG95;PRO177;ILE191;VAL192;ASP202;PHE203;SER244;LEU246;TYR249,12,6,5,0,1,0,1,0,1,1.16,1.0,1.0,1.0,25.9206,11.8868,3.528,-5.6294,93.465,100.2639,-5.0975,0.8583,0.5891,0.1378,0.9777,0.8384,0.7535,structures/63_SAMT_II260824212126692902086b_complex.pdb
63_SAMT_II260824212126692902247a,13,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cncnc5)o4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cncnc5)o4)nc4ccccc34)ccc21,-14.3,0.4206,75.0,3.3605,446.47,4.1838,106.69,0.4429,1,7,3,34,5,0.1538,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cncnc5)o4)nc4ccccc34)ccc21,6,ARG95;ILE191;PHE203;SER244;LEU246;TYR249,11,5,3,2,1,0,1,1,1,1.2,1.0,1.0,1.0,15.7446,10.9877,2.3753,-4.9478,47.0,96.4321,-5.1815,0.8943,0.9318,0.1231,0.9961,0.335,0.4507,structures/63_SAMT_II260824212126692902247a_complex.pdb
63_SAMT_II2608242121266929113373a,14,2,quinoline,CCc1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc2c[nH]nc12,CCc1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc2c[nH]nc12,-14.3,0.4206,71.0,3.4963,444.538,5.7825,70.67,0.3704,2,3,3,34,5,0.2069,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5n[nH]cc5c4)nc4ccccc34)ccc21,6,ARG95;ILE191;PHE203;LEU245;LEU246;TYR249,7,3,4,0,0,0,1,0,0,1.53,1.0,1.0,1.0,36.4836,18.0275,3.7063,-5.6118,101.6042,100.7896,-5.1872,0.8652,0.7035,0.2827,0.9614,0.7369,0.6125,structures/63_SAMT_II2608242121266929113373a_complex.pdb
63_SAMT_II260824212126692934029a,15,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(C5CCC[NH2+]5)c4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc([C@H]5CCC[NH2+]5)c4)nc4ccccc34)ccc21,-14.3,0.4206,74.7,4.3213,447.562,4.1371,71.49,0.4959,2,3,3,34,4,0.2759,1,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(C5CCC[NH2+]5)c4)nc4ccccc34)ccc21,9,ARG95;GLY172;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,11,5,4,1,1,0,1,1,1,1.05,1.0,1.0,1.0,2.7538,-9.008,1.7919,-3.928,62.2861,87.8676,-5.4993,0.957,0.8783,0.4786,0.5279,0.3321,0.3733,structures/63_SAMT_II260824212126692934029a_complex.pdb
63_SAMT_II260824212126692935878a,16,2,quinoline,NC(=[NH2+])Nc1cc(N)cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1,NC(=[NH2+])Nc1cc(N)cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1,-14.3,0.4206,76.0,3.5619,449.538,2.4117,131.65,0.1862,5,3,3,34,4,0.1481,1,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccccc4)nc4ccccc34)ccc21,9,ARG95;SER173;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249,11,7,4,0,0,0,1,0,0,0.83,1.0,1.0,1.0,8.4765,-22.5358,1.1165,-3.8989,80.8074,78.7243,-6.177,0.8764,0.3639,0.2675,0.8217,0.7996,0.3956,structures/63_SAMT_II260824212126692935878a_complex.pdb
63_SAMT_II260824212126692963540a,17,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc(OC5CC5)c4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc(OC5CC5)c4)nc4ccccc34)ccc21,-14.3,0.4333,76.3,3.0534,432.523,5.885,51.22,0.4378,1,3,4,33,4,0.2414,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc(OC5CC5)c4)nc4ccccc34)ccc21,6,PHE175;ILE191;PHE203;LEU245;LEU246;TYR249,8,2,5,1,0,0,1,1,0,1.45,1.0,1.0,1.0,38.0874,27.5727,3.8748,-6.2596,90.2405,102.9366,-4.8947,0.8301,0.445,0.1083,0.9128,0.6956,0.8038,structures/63_SAMT_II260824212126692963540a_complex.pdb
63_SAMT_II260824212126692968310a,18,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-n4cc(-c5[nH]ncc5Br)cn4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-n4cc(-c5[nH]ncc5Br)cn4)nc4ccccc34)ccc21,-14.3,0.4206,77.5,3.5782,511.383,5.0151,88.49,0.3564,2,4,3,34,5,0.1538,0,O=C1NCC2(CC2)c2cc(-c3cc(-n4cc(-c5ccn[nH]5)cn4)nc4ccccc34)ccc21,8,ARG95;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,11,5,3,1,1,1,1,1,1,0.98,1.0,1.0,1.0,28.7774,14.978,3.3786,-5.6067,92.4672,100.1633,-5.199,0.8588,0.8958,0.1469,0.9872,0.4629,0.5579,structures/63_SAMT_II260824212126692968310a_complex.pdb
63_SAMT_II260824212126692993984a,19,2,quinoline,CC(C)CNc1cncc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)n1,CC(C)CNc1cncc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)n1,-14.3,0.4206,78.4,3.3251,449.558,5.2017,79.8,0.4377,2,5,5,34,4,0.2857,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4cnccn4)nc4ccccc34)ccc21,7,PHE175;PRO177;ILE191;ASP202;PHE203;LEU246;TYR249,8,2,5,1,0,0,1,1,0,0.83,1.0,1.0,1.0,43.1171,26.8716,3.6575,-5.5868,75.0576,100.7298,-5.0892,0.9578,0.8873,0.2811,0.9872,0.6034,0.5205,structures/63_SAMT_II260824212126692993984a_complex.pdb
63_SAMT_II260824211321605158034a,20,1+2,7-azaindole,Cc1cc(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)[nH]n1,Cc1cc(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)[nH]n1,-14.2,0.4733,80.5,3.7544,398.47,3.6485,98.49,0.4217,4,4,4,30,4,0.2609,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccn[nH]5)cc34)ccc21,9,ARG95;ILE96;GLY172;PRO177;ILE191;PHE203;SER244;LEU246;TYR249,12,5,5,1,1,0,1,1,1,0.76,1.0,1.0,1.0,7.593,0.6619,1.9903,-4.4444,75.9468,88.3779,-5.7503,0.8428,0.8319,0.1706,0.9085,0.7214,0.5898,structures/63_SAMT_II260824211321605158034a_complex.pdb
63_SAMT_II2608242121266929121656a,21,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5ccn[nH]5)o4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5ccn[nH]5)o4)nc4ccccc34)ccc21,-14.2,0.4303,74.9,3.3571,432.483,5.3269,83.81,0.4038,2,4,3,33,5,0.1481,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5ccn[nH]5)o4)nc4ccccc34)ccc21,9,ARG95;ILE191;VAL192;ASP202;PHE203;SER244;LEU245;LEU246;TYR249,12,5,5,1,1,0,1,1,1,1.23,1.0,1.0,1.0,14.2256,7.6773,3.3164,-5.5095,93.429,99.7982,-5.0956,0.8924,0.8862,0.4455,0.9638,0.6237,0.5947,structures/63_SAMT_II2608242121266929121656a_complex.pdb
63_SAMT_II2608242121266929123934a,22,2,quinoline,O=C1CCC(C2C=CC(c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)O2)O1,O=C1CC[C@H]([C@@H]2C=C[C@@H](c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)O2)O1,-14.2,0.4176,76.0,4.6115,452.51,4.3785,77.52,0.4715,1,5,3,34,3,0.3214,0,O=C1CCC(C2C=CC(c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)O2)O1,7,ARG95;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,7,2,4,0,1,0,1,0,1,1.29,1.0,1.0,1.0,12.9833,8.9685,2.5185,-4.7654,33.5331,93.9857,-4.9904,0.7462,0.4942,0.1165,0.8961,0.8006,0.7541,structures/63_SAMT_II2608242121266929123934a_complex.pdb
63_SAMT_II260824212126692912468a,23,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(-c5ccc[nH]5)c4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(-c5ccc[nH]5)c4)nc4ccccc34)ccc21,-14.2,0.4176,74.5,3.31,442.522,5.7339,70.67,0.3746,2,3,3,34,5,0.1379,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(-c5ccc[nH]5)c4)nc4ccccc34)ccc21,7,ARG95;PHE175;ILE191;ASP202;PHE203;LEU246;TYR249,9,3,4,1,1,0,1,1,1,1.3,1.0,1.0,1.0,21.0522,10.4834,3.3717,-5.4385,99.7794,99.1024,-5.1396,0.8657,0.6443,0.2857,0.9735,0.697,0.5852,structures/63_SAMT_II260824212126692912468a_complex.pdb
63_SAMT_II260824212126692945008a,24,2,quinoline,Cc1cc(-c2nc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)c[nH]2)on1,Cc1cc(-c2nc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)c[nH]2)on1,-14.2,0.4176,75.1,3.63,447.498,5.0303,96.7,0.4043,2,5,3,34,5,0.1852,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4c[nH]c(-c5ccno5)n4)nc4ccccc34)ccc21,7,ARG95;PRO177;ILE191;PHE203;SER244;LEU246;TYR249,9,4,4,0,1,0,1,0,1,1.29,1.0,1.0,1.0,23.6208,11.1354,3.3453,-5.3888,84.1298,98.7714,-5.1196,0.8817,0.6954,0.121,0.9903,0.7835,0.5447,structures/63_SAMT_II260824212126692945008a_complex.pdb
63_SAMT_II260824212126692945008b,25,2,quinoline,Cc1cc(-c2nc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)c[nH]2)on1,Cc1cc(-c2nc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)c[nH]2)on1,-14.2,0.4176,76.5,3.63,447.498,5.0303,96.7,0.4043,2,5,3,34,5,0.1852,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4c[nH]c(-c5ccno5)n4)nc4ccccc34)ccc21,9,ARG95;PHE175;PRO177;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,12,5,5,1,1,0,1,1,1,1.15,1.0,1.0,1.0,23.6208,11.1354,3.3453,-5.3888,84.1298,98.7714,-5.1196,0.8817,0.6954,0.121,0.9903,0.7835,0.5447,structures/63_SAMT_II260824212126692945008b_complex.pdb
63_SAMT_II260824212126692956942a,26,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc([NH2+]C5CC5)n4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc([NH2+]C5CC5)n4)nc4ccccc34)ccc21,-14.2,0.4303,77.3,3.8182,433.535,4.0961,71.49,0.5091,2,3,4,33,4,0.25,1,O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc([NH2+]C5CC5)n4)nc4ccccc34)ccc21,8,GLY172;PRO177;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,9,3,5,1,0,0,1,1,0,0.86,1.0,1.0,1.0,12.3611,7.6322,2.5802,-4.7614,62.6198,95.6431,-5.2534,0.9135,0.4843,0.3754,0.543,0.7983,0.4979,structures/63_SAMT_II260824212126692956942a_complex.pdb
63_SAMT_II260824212126692981110a,27,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-n4ccc(-c5nn[nH]n5)c4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-n4ccc(-c5nn[nH]n5)c4)nc4ccccc34)ccc21,-14.2,0.4303,78.0,3.5109,433.475,3.6476,101.38,0.4523,2,5,3,33,5,0.16,0,O=C1NCC2(CC2)c2cc(-c3cc(-n4ccc(-c5nn[nH]n5)c4)nc4ccccc34)ccc21,7,ARG95;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,10,5,4,1,0,0,1,1,0,0.97,1.0,1.0,1.0,4.3235,2.3571,1.6235,-5.5114,56.0125,99.6447,-5.4708,0.6742,0.4633,0.1363,0.9793,0.5797,0.4222,structures/63_SAMT_II260824212126692981110a_complex.pdb
63_SAMT_II260824212126692902247b,28,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cncnc5)o4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cncnc5)o4)nc4ccccc34)ccc21,-14.1,0.4147,74.7,3.3605,446.47,4.1838,106.69,0.4429,1,7,3,34,5,0.1538,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cncnc5)o4)nc4ccccc34)ccc21,8,ARG95;ILE191;VAL192;ASP202;PHE203;SER244;LEU246;TYR249,13,7,4,1,1,0,1,1,1,1.42,1.0,1.0,1.0,15.7446,10.9877,2.3753,-4.9478,47.0,96.4321,-5.1815,0.8943,0.9318,0.1231,0.9961,0.335,0.4507,structures/63_SAMT_II260824212126692902247b_complex.pdb
63_SAMT_II2608242121266929104129a,29,2,quinoline,CNc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)ccc2s1,CNc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)ccc2s1,-14.1,0.4147,76.9,3.2213,462.578,5.9952,66.91,0.3453,2,5,3,34,5,0.1786,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5scnc5c4)nc4ccccc34)ccc21,7,ARG95;ILE191;PHE203;SER244;LEU245;LEU246;TYR249,8,4,4,0,0,0,1,0,0,0.98,1.0,1.0,1.0,23.3649,7.5653,3.5916,-5.7253,103.2254,101.3878,-5.0819,0.8659,0.5989,0.2457,0.9785,0.8516,0.6224,structures/63_SAMT_II2608242121266929104129a_complex.pdb
63_SAMT_II2608242121266929112438a,30,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5c[nH]nn5)n4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5c[nH]nn5)n4)nc4ccccc34)ccc21,-14.1,0.4273,75.9,3.6392,435.447,3.5119,122.48,0.4445,2,7,3,33,5,0.1667,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5c[nH]nn5)n4)nc4ccccc34)ccc21,7,ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,13,9,3,1,0,0,1,1,0,0.95,1.0,1.0,1.0,12.5704,7.6817,2.1531,-5.6256,54.9665,100.2566,-5.1875,0.7022,0.4406,0.0468,0.9977,0.8722,0.5244,structures/63_SAMT_II2608242121266929112438a_complex.pdb
63_SAMT_II2608242121266929116153a,31,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(C4C[NH+](Cc5ccccn5)C4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(C4C[NH+](Cc5ccccn5)C4)nc4ccccc34)ccc21,-14.1,0.4147,77.7,3.8764,447.562,3.2541,59.32,0.505,2,3,4,34,4,0.2759,1,O=C1NCC2(CC2)c2cc(-c3cc(C4C[NH+](Cc5ccccn5)C4)nc4ccccc34)ccc21,8,ARG95;PHE175;PRO177;ILE191;ASP202;PHE203;LEU246;TYR249,10,3,5,1,1,0,1,1,1,0.89,1.0,1.0,1.0,12.917,3.4497,2.1772,-4.1257,38.5175,89.2958,-5.3469,0.9303,0.3892,0.3021,0.0022,0.2383,0.0412,structures/63_SAMT_II2608242121266929116153a_complex.pdb
63_SAMT_II260824212126692935925a,32,2,quinoline,CC1CCc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)nc2[NH2+]1,C[C@H]1CCc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)nc2[NH2+]1,-14.1,0.4147,75.1,4.2837,447.562,4.2684,71.49,0.4821,2,3,2,34,4,0.2759,1,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5c(n4)[NH2+]CCC5)nc4ccccc34)ccc21,8,GLY172;PHE175;ILE191;PHE203;SER244;LEU245;LEU246;TYR249,9,4,5,0,0,0,1,0,0,1.29,1.0,1.0,1.0,9.7462,-0.2201,2.4191,-4.4052,68.3441,92.8493,-5.2694,0.9078,0.3219,0.3331,0.6197,0.7668,0.565,structures/63_SAMT_II260824212126692935925a_complex.pdb
63_SAMT_II260824212126692942066a,33,2,quinoline,Cc1ccc2c(n1)CCC2[NH2+]c1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1,Cc1ccc2c(n1)CC[C@@H]2[NH2+]c1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1,-14.1,0.4147,77.1,4.3869,447.562,4.2626,71.49,0.4929,2,3,3,34,4,0.2759,1,O=C1NCC2(CC2)c2cc(-c3cc([NH2+]C4CCc5ncccc54)nc4ccccc34)ccc21,8,ARG95;ILE191;VAL192;ASP202;PHE203;LEU245;LEU246;TYR249,10,5,5,0,0,0,1,0,0,1.09,1.0,1.0,1.0,23.2357,10.8117,2.5038,-4.2509,44.2613,91.6299,-5.459,0.9377,0.6081,0.4272,0.356,0.7794,0.5467,structures/63_SAMT_II260824212126692942066a_complex.pdb
63_SAMT_II260824212126692944855b,34,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5cccnc5)n4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5cccnc5)n4)nc4ccccc34)ccc21,-14.1,0.4147,76.1,3.219,445.482,4.7888,93.8,0.4292,1,6,3,34,5,0.1481,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5cccnc5)n4)nc4ccccc34)ccc21,8,ARG95;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,12,6,4,1,1,0,1,1,1,1.08,1.0,1.0,1.0,25.6363,18.1372,3.2065,-5.6742,61.9064,100.4466,-4.9349,0.902,0.8268,0.1132,0.9955,0.6863,0.6019,structures/63_SAMT_II260824212126692944855b_complex.pdb
63_SAMT_II260824212126692953744a,35,2,quinoline,COC1CC[NH+](CC(=O)Nc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)C1,CO[C@H]1CC[NH+](CC(=O)Nc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)C1,-14.1,0.4147,76.3,4.7233,457.554,1.9189,84.76,0.5467,3,4,5,34,3,0.3704,1,O=C(C[NH+]1CCCC1)Nc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1,9,ARG95;PHE175;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249,10,5,4,0,1,0,1,0,1,0.98,1.0,1.0,1.0,5.4495,1.321,1.5341,-4.0928,45.5332,86.5091,-5.3869,0.9421,0.7148,0.2301,0.0249,0.514,0.1412,structures/63_SAMT_II260824212126692953744a_complex.pdb
63_SAMT_II260824212126692963634a,36,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(-c5ccc[nH]5)c4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(-c5ccc[nH]5)c4)nc4ccccc34)ccc21,-14.1,0.4147,74.7,3.3395,442.522,5.7339,70.67,0.3746,2,3,3,34,5,0.1379,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(-c5ccc[nH]5)c4)nc4ccccc34)ccc21,6,GLY172;ILE191;ASP202;PHE203;LEU246;TYR249,8,4,3,1,0,0,1,1,0,1.21,1.0,1.0,1.0,18.5445,6.4044,3.3418,-5.3532,101.8438,98.5117,-5.174,0.9406,0.935,0.4741,0.977,0.7242,0.6251,structures/63_SAMT_II260824212126692963634a_complex.pdb
63_SAMT_II260824212126692973852a,37,2,quinoline,CC(C)=Cc1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)nc(N)n1,CC(C)=Cc1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)nc(N)n1,-14.1,0.4147,67.4,3.4826,447.542,5.1392,93.79,0.4536,2,5,3,34,4,0.2143,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccncn4)nc4ccccc34)ccc21,8,GLY172;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249,10,6,4,0,0,0,1,0,0,1.62,1.0,1.0,1.0,36.7299,19.3976,3.5137,-5.5561,60.6671,100.3431,-5.0664,0.8474,0.3358,0.0638,0.9768,0.5978,0.4255,structures/63_SAMT_II260824212126692973852a_complex.pdb
63_SAMT_II260824212126692975121a,38,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(-c5ncc[nH]5)c4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(-c5ncc[nH]5)c4)nc4ccccc34)ccc21,-14.1,0.4147,76.2,3.3577,443.51,5.1289,83.56,0.405,2,4,3,34,5,0.1429,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc(-c5ncc[nH]5)c4)nc4ccccc34)ccc21,7,ARG95;ILE191;VAL192;ASP202;PHE203;LEU246;TYR249,8,2,4,1,1,0,1,1,1,1.15,1.0,1.0,1.0,16.0336,6.7486,3.1178,-5.2616,90.5368,97.733,-5.2654,0.9436,0.9761,0.5572,0.9797,0.6376,0.4218,structures/63_SAMT_II260824212126692975121a_complex.pdb
63_SAMT_II260824212126692990297a,39,2,quinoline,CC(C)C1CC[NH+](CCc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)CC1,CC(C)C1CC[NH+](CCc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)CC1,-14.1,0.4147,77.9,4.0969,454.638,4.1702,46.43,0.6079,2,2,5,34,3,0.4667,1,O=C1NCC2(CC2)c2cc(-c3cc(CC[NH+]4CCCCC4)nc4ccccc34)ccc21,11,ARG95;ILE96;PHE175;PRO177;ILE191;VAL192;ASP202;PHE203;LEU245;LEU246;TYR249,11,2,8,0,1,0,1,0,1,0.86,1.0,1.0,1.0,14.5581,5.5033,1.5737,-3.5191,64.4071,78.0354,-5.2893,0.9466,0.3641,0.4816,0.0264,0.2719,0.3423,structures/63_SAMT_II260824212126692990297a_complex.pdb
63_SAMT_II2608242121266929103001a,40,2,quinoline,Cn1cc(-c2nnc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)o2)nn1,Cn1cc(-c2nnc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)o2)nn1,-14.0,0.4118,76.0,3.4784,449.474,3.5223,111.62,0.4485,1,7,3,34,5,0.2,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5c[nH]nn5)o4)nc4ccccc34)ccc21,7,ARG95;ILE191;VAL192;ASP202;PHE203;LEU246;TYR249,11,7,4,0,0,0,1,0,0,1.41,1.0,1.0,1.0,18.1726,8.8917,2.2945,-5.1454,46.8228,98.011,-5.1371,0.6037,0.3065,0.0309,0.9968,0.8799,0.6978,structures/63_SAMT_II2608242121266929103001a_complex.pdb
63_SAMT_II2608242121266929107822a,41,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5ccn[nH]5)s4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5ccn[nH]5)s4)nc4ccccc34)ccc21,-14.0,0.4242,76.6,3.3588,448.551,5.7954,70.67,0.3667,2,4,3,33,5,0.1481,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5ccn[nH]5)s4)nc4ccccc34)ccc21,7,ARG95;ILE191;PHE203;SER244;LEU245;LEU246;TYR249,11,5,4,1,1,0,1,1,1,1.09,1.0,1.0,1.0,18.6384,11.2681,3.3164,-5.4038,91.1382,99.6679,-5.1739,0.8875,0.9055,0.5157,0.9634,0.7199,0.6045,structures/63_SAMT_II2608242121266929107822a_complex.pdb
63_SAMT_II2608242121266929108074a,42,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5cn[nH]c5)o4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5cn[nH]c5)o4)nc4ccccc34)ccc21,-14.0,0.4242,77.6,3.387,432.483,5.3269,83.81,0.4038,2,4,3,33,5,0.1481,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5cn[nH]c5)o4)nc4ccccc34)ccc21,9,ARG95;ILE191;VAL192;ASP202;PHE203;SER244;LEU245;LEU246;TYR249,12,5,5,1,1,0,1,1,1,1.1,1.0,1.0,1.0,13.4984,4.9547,3.4183,-5.5883,98.225,100.1655,-5.0784,0.9012,0.9121,0.5435,0.9691,0.5683,0.4636,structures/63_SAMT_II2608242121266929108074a_complex.pdb
63_SAMT_II2608242121266929113002a,43,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4cnn(-c5cccnc5)c4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4cnn(-c5cccnc5)c4)nc4ccccc34)ccc21,-14.0,0.4118,74.4,3.2408,443.51,4.9245,72.7,0.4294,1,4,3,34,5,0.1429,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4cnn(-c5cccnc5)c4)nc4ccccc34)ccc21,6,ARG95;ILE191;PHE203;SER244;LEU246;TYR249,9,4,3,1,1,0,1,1,1,1.4,1.0,1.0,1.0,22.4068,13.508,3.2709,-5.3104,72.2196,98.7864,-5.1163,0.9402,0.9508,0.3368,0.9856,0.6233,0.6166,structures/63_SAMT_II2608242121266929113002a_complex.pdb
63_SAMT_II2608242121266929116392a,44,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4cnn(-c5cncnc5)n4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4cnn(-c5cncnc5)n4)nc4ccccc34)ccc21,-14.0,0.4118,75.9,3.5185,445.486,3.7145,98.48,0.4546,1,6,3,34,5,0.1538,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4cnn(-c5cncnc5)n4)nc4ccccc34)ccc21,7,ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,11,6,3,1,1,0,1,1,1,1.29,1.0,1.0,1.0,24.691,17.5569,2.7722,-5.2758,55.0536,97.5771,-5.2829,0.9254,0.9618,0.1477,0.9966,0.3657,0.4961,structures/63_SAMT_II2608242121266929116392a_complex.pdb
63_SAMT_II2608242121266929116554a,45,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(C4CCN(c5cccnc5)C4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc([C@@H]4CCN(c5cccnc5)C4)nc4ccccc34)ccc21,-14.0,0.4118,73.9,3.6807,446.554,5.0657,58.12,0.4776,1,4,3,34,4,0.2759,0,O=C1NCC2(CC2)c2cc(-c3cc(C4CCN(c5cccnc5)C4)nc4ccccc34)ccc21,7,ARG95;PHE175;ILE191;PHE203;SER244;LEU246;TYR249,10,4,4,1,1,0,1,1,1,1.26,1.0,1.0,1.0,23.3504,10.7887,3.4543,-5.3099,57.4432,98.3871,-5.0161,0.9544,0.9671,0.5573,0.8782,0.4823,0.8585,structures/63_SAMT_II2608242121266929116554a_complex.pdb
63_SAMT_II260824212126692915681a,46,2,quinoline,Cc1ccc(-c2ccn(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)n2)s1,Cc1ccc(-c2ccn(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)n2)s1,-14.0,0.4118,76.1,3.3744,462.578,5.8994,59.81,0.3632,1,4,3,34,5,0.1786,0,O=C1NCC2(CC2)c2cc(-c3cc(-n4ccc(-c5cccs5)n4)nc4ccccc34)ccc21,7,PRO177;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,8,3,5,0,0,0,1,0,0,1.34,1.0,1.0,1.0,40.9974,25.6985,3.6382,-5.6388,84.9894,100.6812,-5.0788,0.8588,0.6675,0.1848,0.9684,0.7747,0.7104,structures/63_SAMT_II260824212126692915681a_complex.pdb
63_SAMT_II260824212126692924016a,47,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4ncc(-c5nn[nH]n5)o4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4ncc(-c5nn[nH]n5)o4)nc4ccccc34)ccc21,-14.0,0.4242,75.5,3.5057,435.447,3.5119,122.48,0.4445,2,7,3,33,5,0.1667,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ncc(-c5nn[nH]n5)o4)nc4ccccc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,11,6,3,2,0,0,1,1,0,1.2,1.0,1.0,1.0,0.3285,-1.2353,0.8433,-5.1448,50.6558,98.871,-5.4846,0.5928,0.4095,0.047,0.9962,0.6651,0.4622,structures/63_SAMT_II260824212126692924016a_complex.pdb
63_SAMT_II260824212126692934988a,48,2,quinoline,NC(N)=[NH+]c1cccc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1,NC(N)=[NH+]c1cccc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1,-14.0,0.4242,78.1,3.7046,434.523,2.3293,108.0,0.2932,4,2,3,33,4,0.1481,1,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccccc4)nc4ccccc34)ccc21,8,ARG95;SER173;ILE191;PHE203;SER244;LEU245;LEU246;TYR249,9,5,4,0,0,0,1,0,0,0.39,1.0,1.0,1.0,5.5822,-14.6377,1.5594,-3.9886,84.3701,84.1465,-5.9525,0.8705,0.2841,0.3299,0.7833,0.6781,0.501,structures/63_SAMT_II260824212126692934988a_complex.pdb
63_SAMT_II260824212126692941790a,49,2,quinoline,CONC(=O)c1cccc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1,CONC(=O)c1cccc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1,-14.0,0.4118,77.0,3.1189,449.51,4.635,80.32,0.4452,2,4,4,34,4,0.1786,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccccc4)nc4ccccc34)ccc21,6,ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,8,3,4,1,0,0,1,1,0,1.11,1.0,1.0,1.0,17.989,14.2075,3.0993,-5.5035,72.2843,98.6913,-4.976,0.785,0.3132,0.0727,0.9797,0.9122,0.7235,structures/63_SAMT_II260824212126692941790a_complex.pdb
63_SAMT_II260824212126692946968a,50,2,quinoline,Cc1ncc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc2n1,Cc1ncc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc2n1,-14.0,0.4118,74.3,3.1984,442.522,5.5954,67.77,0.3867,1,4,2,34,5,0.1724,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5cncnc5c4)nc4ccccc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,5,2,3,0,0,0,1,0,0,1.59,1.0,1.0,1.0,14.3392,7.2876,3.1342,-5.0874,72.1877,98.565,-5.1662,0.9096,0.6679,0.1513,0.9779,0.8751,0.7498,structures/63_SAMT_II260824212126692946968a_complex.pdb
63_SAMT_II260824212126692949742a,51,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(C[NH2+]C4CCOC45CCCC5)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(C[NH2+][C@H]4CCOC45CCCC5)nc4ccccc34)ccc21,-14.0,0.4118,76.8,4.7188,454.594,3.8419,67.83,0.6295,2,3,4,34,3,0.4483,1,O=C1NCC2(CC2)c2cc(-c3cc(C[NH2+]C4CCOC45CCCC5)nc4ccccc34)ccc21,7,ARG95;PHE175;ILE191;ASP202;PHE203;LEU246;TYR249,9,3,4,1,1,0,1,1,1,0.79,1.0,1.0,1.0,17.2676,9.6147,1.968,-3.9578,31.0403,84.7007,-5.266,0.9533,0.6013,0.2897,0.0247,0.2609,0.3824,structures/63_SAMT_II260824212126692949742a_complex.pdb
63_SAMT_II260824212126692953919a,52,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc([NH2+]C5CC5)c4Cl)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc([NH2+]C5CC5)c4Cl)nc4ccccc34)ccc21,-14.0,0.4118,74.6,3.8891,467.98,4.7495,71.49,0.4547,2,3,4,34,4,0.25,1,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc([NH2+]C5CC5)c4)nc4ccccc34)ccc21,10,GLY172;SER173;CYS174;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,12,5,4,1,0,2,1,1,0,1.04,1.0,1.0,1.0,23.1083,11.9179,3.1286,-5.2924,73.801,99.1843,-5.1265,0.9179,0.6633,0.3785,0.5107,0.7692,0.4663,structures/63_SAMT_II260824212126692953919a_complex.pdb
63_SAMT_II260824212126692959721a,53,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(C4CC(c5ccccc5)CO4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc([C@H]4C[C@@H](c5ccccc5)CO4)nc4ccccc34)ccc21,-14.0,0.4118,75.0,4.0249,446.55,5.922,51.22,0.4249,1,3,3,34,4,0.2667,0,O=C1NCC2(CC2)c2cc(-c3cc(C4CC(c5ccccc5)CO4)nc4ccccc34)ccc21,9,ARG95;PHE175;PRO177;ILE191;VAL192;ASP202;PHE203;LEU246;TYR249,11,3,6,1,1,0,1,1,1,1.2,1.0,1.0,1.0,27.3044,16.0671,3.7538,-5.602,62.6641,100.9831,-4.9753,0.8961,0.6454,0.1656,0.9043,0.8097,0.882,structures/63_SAMT_II260824212126692959721a_complex.pdb
63_SAMT_II260824212126692961168a,54,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(CCC4Cc5ccccc54)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(CC[C@H]4Cc5ccccc54)nc4ccccc34)ccc21,-14.0,0.4242,66.2,3.6592,430.551,5.9493,41.99,0.4347,1,2,4,33,4,0.2667,0,O=C1NCC2(CC2)c2cc(-c3cc(CCC4Cc5ccccc54)nc4ccccc34)ccc21,6,ILE191;VAL192;ASP202;PHE203;LEU246;TYR249,8,3,4,1,0,0,1,1,0,3.7,1.0,1.0,0.44,38.5849,30.4638,3.9793,-5.8769,61.701,102.3857,-4.935,0.9088,0.7851,0.3054,0.8384,0.7048,0.924,structures/63_SAMT_II260824212126692961168a_complex.pdb
63_SAMT_II260824212126692964601a,55,2,quinoline,Nc1[nH]nc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc12,Nc1[nH]nc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc12,-14.0,0.4242,77.2,3.303,431.499,4.8023,96.69,0.3739,3,4,2,33,5,0.1481,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5n[nH]cc5c4)nc4ccccc34)ccc21,9,ARG95;GLY172;SER173;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,9,5,4,0,0,0,1,0,0,0.77,1.0,1.0,1.0,7.4499,-2.7546,2.9234,-5.3715,104.3973,98.5802,-5.4086,0.9008,0.6973,0.2919,0.9665,0.7629,0.4368,structures/63_SAMT_II260824212126692964601a_complex.pdb
63_SAMT_II260824212126692965550a,56,2,quinoline,[NH3+]C1CC(c2cccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)c2)C1,[NH3+][C@H]1C[C@@H](c2cccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)c2)C1,-14.0,0.4118,78.8,3.4814,446.574,4.8317,69.63,0.4732,2,2,3,34,4,0.2667,1,O=C1NCC2(CC2)c2cc(-c3cc(-c4cccc(C5CCC5)c4)nc4ccccc34)ccc21,7,PHE175;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,8,2,5,1,0,0,1,1,0,0.57,1.0,1.0,1.0,4.8893,-7.3394,2.8843,-4.8824,83.1741,97.3274,-5.1482,0.8687,0.274,0.3286,0.172,0.5165,0.4239,structures/63_SAMT_II260824212126692965550a_complex.pdb
63_SAMT_II260824212126692970781a,57,2,quinoline,Cc1cc(-c2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]2)n[nH]1,Cc1cc(-c2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]2)n[nH]1,-14.0,0.4118,79.4,3.5227,445.526,5.3704,86.46,0.3489,3,3,3,34,5,0.1786,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(-c5cc[nH]n5)[nH]4)nc4ccccc34)ccc21,9,ARG95;PRO177;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249,12,6,5,0,1,0,1,0,1,0.75,1.0,1.0,1.0,16.2004,3.3312,3.237,-5.4391,103.8132,99.4525,-5.3588,0.8747,0.6988,0.1772,0.9752,0.6651,0.5444,structures/63_SAMT_II260824212126692970781a_complex.pdb
63_SAMT_II260824212126692977550a,58,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5cn[nH]c5)n4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5cn[nH]c5)n4)nc4ccccc34)ccc21,-14.0,0.4242,75.0,3.4339,434.459,4.1169,109.59,0.4421,2,6,3,33,5,0.16,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5cn[nH]c5)n4)nc4ccccc34)ccc21,7,ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,12,6,3,2,1,0,1,1,1,1.35,1.0,1.0,1.0,16.1591,8.9176,2.8942,-5.7323,68.3878,100.1498,-5.0929,0.8431,0.7512,0.0961,0.9968,0.6969,0.4411,structures/63_SAMT_II260824212126692977550a_complex.pdb
63_SAMT_II260824212126692989154a,59,2,quinoline,Cc1ncc2c(C)c(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]c2n1,Cc1ncc2c(C)c(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]c2n1,-14.0,0.4118,73.8,3.481,445.526,5.2319,83.56,0.3896,2,4,2,34,5,0.2143,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4cc5cncnc5[nH]4)nc4ccccc34)ccc21,7,ARG95;GLY172;ILE191;ASP202;PHE203;LEU246;TYR249,7,4,3,0,0,0,1,0,0,1.32,1.0,1.0,1.0,22.6737,9.6529,3.2207,-5.2222,74.1544,98.5628,-5.1656,0.8934,0.6334,0.0673,0.9851,0.8444,0.7406,structures/63_SAMT_II260824212126692989154a_complex.pdb
63_SAMT_II260824212126692992339a,60,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(C[NH2+]CC5CC5)o4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(C[NH2+]CC5CC5)o4)nc4ccccc34)ccc21,-14.0,0.4118,69.3,3.8329,450.562,4.4102,71.74,0.4571,2,3,6,34,4,0.3103,1,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc(C[NH2+]CC5CC5)o4)nc4ccccc34)ccc21,7,ILE191;ASP202;PHE203;LEU245;LEU246;TYR249;PRO278,10,4,5,1,0,0,1,1,0,2.2,1.0,1.0,0.89,10.806,2.7367,2.4779,-4.3663,67.3798,92.0109,-5.0741,0.9616,0.6449,0.5773,0.082,0.5529,0.4005,structures/63_SAMT_II260824212126692992339a_complex.pdb
63_SAMT_II260824212126692992397a,61,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5ncc(=O)[nH]c5n4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5ncc(=O)[nH]c5n4)nc4ccccc34)ccc21,-14.0,0.4118,75.8,3.4132,445.482,3.9753,100.63,0.4282,2,5,2,34,5,0.1481,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5ncc(=O)[nH]c5n4)nc4ccccc34)ccc21,8,ARG95;GLY172;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,10,5,4,1,0,0,1,1,0,1.28,1.0,1.0,1.0,14.2822,14.1465,2.763,-5.7285,64.6234,99.9984,-5.2631,0.7354,0.3324,0.0347,0.9972,0.6865,0.4948,structures/63_SAMT_II260824212126692992397a_complex.pdb
63_SAMT_II260824212126692994324a,62,2,quinoline,[NH3+]C1CCc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc21,[NH3+][C@@H]1CCc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc21,-14.0,0.4242,73.9,3.9524,432.547,4.573,69.63,0.487,2,2,2,33,4,0.2414,1,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5c(c4)CCC5)nc4ccccc34)ccc21,7,GLY172;ILE191;PHE203;SER244;LEU245;LEU246;TYR249,8,4,4,0,0,0,1,0,0,1.19,1.0,1.0,1.0,11.1753,0.0782,2.8353,-4.6313,78.3039,95.7005,-5.1503,0.8413,0.2078,0.256,0.1353,0.5889,0.3793,structures/63_SAMT_II260824212126692994324a_complex.pdb
63_SAMT_II260824212126692998209a,63,2,quinoline,O=C1CCc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)nc2N1,O=C1CCc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)nc2N1,-14.0,0.4118,74.8,3.3442,446.51,4.6235,83.98,0.4705,2,4,2,34,4,0.2143,0,O=C1CCc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)nc2N1,7,GLY172;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,7,3,4,0,0,0,1,0,0,1.08,1.0,1.0,1.0,12.0794,8.8377,3.0224,-5.4982,65.7116,99.0262,-4.9907,0.7549,0.3112,0.0635,0.9806,0.7193,0.6058,structures/63_SAMT_II260824212126692998209a_complex.pdb
63_SAMT_II260824212126692902710b,64,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4nc([O-])c(-c5nn[nH]n5)s4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4nc([O-])c(-c5nn[nH]n5)s4)nc4ccccc34)ccc21,-13.9,0.4088,76.4,3.7739,466.506,3.054,132.4,0.4175,2,8,3,34,5,0.1667,-1,O=C1NCC2(CC2)c2cc(-c3cc(-c4ncc(-c5nn[nH]n5)s4)nc4ccccc34)ccc21,6,ARG95;ILE191;PHE203;SER244;LEU246;TYR249,10,5,3,1,1,0,1,1,1,0.66,1.0,1.0,1.0,-0.0897,-2.3313,0.1103,-4.7086,52.7792,97.2429,-5.5583,0.5247,0.3956,0.0347,0.9972,0.7757,0.3886,structures/63_SAMT_II260824212126692902710b_complex.pdb
63_SAMT_II260824212126692908045a,65,2,quinoline,NC(=[NH2+])c1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)ccn1,NC(=[NH2+])c1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)ccn1,-13.9,0.4344,74.6,3.4967,420.496,2.2032,106.49,0.3489,3,3,3,32,4,0.1538,1,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccncc4)nc4ccccc34)ccc21,7,GLY172;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,8,5,3,0,0,0,1,0,0,0.98,1.0,1.0,1.0,15.2954,-14.2776,1.3825,-3.7971,54.062,80.7663,-5.9107,0.7937,0.2663,0.3166,0.6913,0.6718,0.5111,structures/63_SAMT_II260824212126692908045a_complex.pdb
63_SAMT_II260824212126692908696a,66,2,quinoline,Nc1nc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)nc2[nH]1,Nc1nc2ccc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)nc2[nH]1,-13.9,0.4212,72.1,3.3802,432.487,4.1973,109.58,0.3873,3,5,2,33,5,0.1538,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5nc[nH]c5n4)nc4ccccc34)ccc21,7,ARG95;GLY172;ILE191;PHE203;SER244;LEU246;TYR249,9,6,3,0,0,0,1,0,0,1.18,1.0,1.0,1.0,8.394,-3.5292,2.6329,-5.2303,79.3857,97.1224,-5.4289,0.8504,0.4066,0.0783,0.9912,0.7681,0.3939,structures/63_SAMT_II260824212126692908696a_complex.pdb
63_SAMT_II2608242121266929108361a,67,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4csc(-c5nn[nH]n5)c4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4csc(-c5nn[nH]n5)c4)nc4ccccc34)ccc21,-13.9,0.4212,75.6,3.4415,450.527,4.5854,96.45,0.4192,2,6,3,33,5,0.16,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4csc(-c5nn[nH]n5)c4)nc4ccccc34)ccc21,6,ARG95;ILE191;PHE203;SER244;LEU246;TYR249,12,7,3,1,1,0,1,1,1,1.1,1.0,1.0,1.0,5.7219,1.7529,1.5321,-5.2988,62.7735,100.6816,-5.488,0.7662,0.5655,0.1549,0.9839,0.8234,0.5203,structures/63_SAMT_II2608242121266929108361a_complex.pdb
63_SAMT_II2608242121266929115116a,68,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(-c5cn[nH]c5)c4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(-c5cn[nH]c5)c4)nc4ccccc34)ccc21,-13.9,0.4088,75.9,3.3164,443.51,5.1289,83.56,0.405,2,4,3,34,5,0.1429,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccnc(-c5cn[nH]c5)c4)nc4ccccc34)ccc21,6,ARG95;ILE191;ASP202;PHE203;LEU246;TYR249,8,3,3,1,1,0,1,1,1,1.01,1.0,1.0,1.0,10.8495,2.2898,3.0452,-5.2788,94.2793,98.2223,-5.2589,0.9058,0.8583,0.4069,0.9821,0.5647,0.4073,structures/63_SAMT_II2608242121266929115116a_complex.pdb
63_SAMT_II2608242121266929121217a,69,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5ccno5)n4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5ccno5)n4)nc4ccccc34)ccc21,-13.9,0.4212,73.3,3.4319,435.443,4.3818,106.94,0.448,1,7,3,33,5,0.16,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4noc(-c5ccno5)n4)nc4ccccc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,10,5,3,1,1,0,1,1,1,1.63,1.0,1.0,1.0,24.3049,16.892,3.1122,-5.8573,59.5503,101.1829,-4.854,0.8205,0.6173,0.0795,0.9966,0.8765,0.6518,structures/63_SAMT_II2608242121266929121217a_complex.pdb
63_SAMT_II260824212126692918288a,70,2,quinoline,Cn1cc(-c2csc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)n2)cn1,Cn1cc(-c2csc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)n2)cn1,-13.9,0.4088,75.7,3.3199,463.566,5.2008,72.7,0.3991,1,5,3,34,5,0.1852,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4nc(-c5cn[nH]c5)cs4)nc4ccccc34)ccc21,7,ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,8,5,3,0,0,0,1,0,0,1.1,1.0,1.0,1.0,25.5613,15.2564,3.2093,-4.9695,73.5708,97.9206,-5.1739,0.8723,0.7444,0.0902,0.9934,0.8582,0.607,structures/63_SAMT_II260824212126692918288a_complex.pdb
63_SAMT_II260824212126692922007a,71,2,quinoline,NC1=[NH+]c2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)ccc2CN1,NC1=[NH+]c2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)ccc2CN1,-13.9,0.4088,76.8,3.8704,446.534,2.4738,94.01,0.3806,4,4,2,34,4,0.1786,1,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5c(c4)[NH+]=CNC5)nc4ccccc34)ccc21,9,ARG95;GLY172;SER173;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,10,6,4,0,0,0,1,0,0,0.52,1.0,1.0,1.0,6.4131,-26.2615,1.2761,-4.0326,81.5834,84.6845,-6.0974,0.89,0.281,0.3885,0.589,0.7732,0.5061,structures/63_SAMT_II260824212126692922007a_complex.pdb
63_SAMT_II260824212126692935177a,72,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc([NH2+]C5CC5)c4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc([NH2+]C5CC5)c4)nc4ccccc34)ccc21,-13.9,0.4212,76.3,3.857,433.535,4.0961,71.49,0.5091,2,3,4,33,4,0.25,1,O=C1NCC2(CC2)c2cc(-c3cc(-c4cncc([NH2+]C5CC5)c4)nc4ccccc34)ccc21,8,GLY172;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,9,4,4,1,0,0,1,1,0,1.15,1.0,1.0,1.0,6.0994,-2.5283,2.2208,-4.4958,77.5616,92.1532,-5.4584,0.9592,0.915,0.5131,0.7051,0.5112,0.3707,structures/63_SAMT_II260824212126692935177a_complex.pdb
63_SAMT_II260824212126692935321a,73,2,quinoline,CCCNc1cc(C)nc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)n1,CCCNc1cc(C)nc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)n1,-13.9,0.4088,74.5,3.2651,449.558,5.2641,79.8,0.4342,2,5,5,34,4,0.2857,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ncccn4)nc4ccccc34)ccc21,9,GLY172;PHE175;PRO177;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,10,3,6,1,0,0,1,1,0,1.22,1.0,1.0,1.0,38.0597,23.588,3.4837,-5.3194,71.7024,99.3356,-5.0715,0.9391,0.6671,0.1778,0.9777,0.803,0.7074,structures/63_SAMT_II260824212126692935321a_complex.pdb
63_SAMT_II260824212126692936701a,74,2,quinoline,CCNC(=O)NCCCc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1,CCNC(=O)NCCCc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1,-13.9,0.4344,78.0,3.1537,428.536,3.9285,83.12,0.5204,3,3,6,32,3,0.3462,0,O=C1NCC2(CC2)c2cc(-c3ccnc4ccccc34)ccc21,9,PRO177;PHE178;ILE191;VAL192;ASP202;PHE203;SER244;LEU246;TYR249,10,4,6,0,0,0,1,0,0,0.72,1.0,1.0,1.0,21.9033,15.982,2.387,-4.1824,33.6798,89.7931,-5.2439,0.8784,0.6691,0.3712,0.8306,0.7584,0.8579,structures/63_SAMT_II260824212126692936701a_complex.pdb
63_SAMT_II260824212126692941646b,75,2,quinoline,Cc1cc2c(=O)nc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]c2[nH]1,Cc1cc2c(=O)nc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]c2[nH]1,-13.9,0.4088,75.2,3.5292,447.498,4.2168,103.53,0.377,3,4,2,34,5,0.1852,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4nc(=O)c5cc[nH]c5[nH]4)nc4ccccc34)ccc21,6,GLY172;ILE191;PHE203;LEU245;LEU246;TYR249,7,3,4,0,0,0,1,0,0,1.1,1.0,1.0,1.0,10.4569,-0.3528,2.5417,-5.7182,86.7289,99.2702,-5.4934,0.8099,0.5077,0.0576,0.9921,0.6955,0.4745,structures/63_SAMT_II260824212126692941646b_complex.pdb
63_SAMT_II260824212126692944341a,76,2,quinoline,NC(=[NH2+])N=c1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc[nH]1,NC(=[NH2+])N=c1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc[nH]1,-13.9,0.4212,76.1,3.8684,435.511,1.6464,121.75,0.2828,4,2,2,33,4,0.1538,1,N=c1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc[nH]1,5,ILE191;PHE203;SER244;LEU246;TYR249,7,4,3,0,0,0,1,0,0,0.83,1.0,1.0,1.0,12.8398,-22.3899,0.9098,-3.5283,59.5946,75.1535,-6.2902,0.8524,0.35,0.376,0.7675,0.7988,0.4543,structures/63_SAMT_II260824212126692944341a_complex.pdb
63_SAMT_II260824212126692951126a,77,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-n4cnc(-c5cn[nH]c5)c4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-n4cnc(-c5cn[nH]c5)c4)nc4ccccc34)ccc21,-13.9,0.4212,74.2,3.508,432.487,4.2526,88.49,0.4461,2,4,3,33,5,0.1538,0,O=C1NCC2(CC2)c2cc(-c3cc(-n4cnc(-c5cn[nH]c5)c4)nc4ccccc34)ccc21,7,ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,11,6,3,1,1,0,1,1,1,1.37,1.0,1.0,1.0,15.6008,7.9303,3.0002,-5.2892,74.6686,97.9353,-5.2951,0.8974,0.9131,0.3146,0.9878,0.526,0.3514,structures/63_SAMT_II260824212126692951126a_complex.pdb
63_SAMT_II260824212126692955903a,78,2,quinoline,Nc1n[nH]c2c(Cl)cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc12,Nc1n[nH]c2c(Cl)cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc12,-13.9,0.4088,72.2,3.3947,465.944,5.4557,96.69,0.3224,3,4,2,34,5,0.1481,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5[nH]ncc5c4)nc4ccccc34)ccc21,7,ARG95;GLY172;SER173;ILE191;PHE203;LEU246;TYR249,8,5,3,0,0,0,1,0,0,1.11,1.0,1.0,1.0,12.1097,-5.5952,3.3657,-5.7873,122.3534,100.393,-5.1931,0.8837,0.6858,0.2886,0.9723,0.7309,0.4579,structures/63_SAMT_II260824212126692955903a_complex.pdb
63_SAMT_II260824212126692956062a,79,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cnco5)o4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cnco5)o4)nc4ccccc34)ccc21,-13.9,0.4212,74.8,3.4509,435.443,4.3818,106.94,0.448,1,7,3,33,5,0.16,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4nnc(-c5cnco5)o4)nc4ccccc34)ccc21,7,ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,10,5,3,1,1,0,1,1,1,1.35,1.0,1.0,1.0,18.4975,14.8051,2.7108,-5.3609,48.2492,99.552,-4.9596,0.8335,0.8575,0.1413,0.9946,0.61,0.6163,structures/63_SAMT_II260824212126692956062a_complex.pdb
63_SAMT_II260824212126692961653a,80,2,quinoline,CNc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)ccc2[nH]1,CNc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)ccc2[nH]1,-13.9,0.4088,76.1,3.2769,445.526,5.2618,82.7,0.3537,3,4,3,34,5,0.1786,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5[nH]cnc5c4)nc4ccccc34)ccc21,6,ARG95;ILE191;ASP202;PHE203;LEU246;TYR249,8,5,3,0,0,0,1,0,0,1.03,1.0,1.0,1.0,9.6161,-1.4914,2.9294,-5.3888,98.1477,99.2627,-5.3762,0.912,0.5962,0.3747,0.964,0.8526,0.5367,structures/63_SAMT_II260824212126692961653a_complex.pdb
63_SAMT_II260824212126692967504a,81,2,quinoline,CCc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cnc2[nH]1,CCc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cnc2[nH]1,-13.9,0.4088,75.9,3.381,445.526,5.1775,83.56,0.4009,2,4,3,34,5,0.2143,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4cnc5[nH]cnc5c4)nc4ccccc34)ccc21,7,ARG95;PRO177;ILE191;ASP202;PHE203;LEU246;TYR249,7,3,4,0,0,0,1,0,0,0.98,1.0,1.0,1.0,17.1323,2.4836,3.162,-5.3637,83.002,99.5895,-5.2738,0.8856,0.7374,0.1179,0.9879,0.747,0.5766,structures/63_SAMT_II260824212126692967504a_complex.pdb
63_SAMT_II260824212126692978619a,82,2,quinoline,NC(=[NH2+])c1cc(Br)cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1,NC(=[NH2+])c1cc(Br)cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1,-13.9,0.4212,74.5,3.5225,498.404,3.5707,93.6,0.298,3,2,3,33,4,0.1481,1,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccccc4)nc4ccccc34)ccc21,9,GLY172;SER173;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249,10,6,4,0,0,0,1,0,0,0.81,1.0,1.0,1.0,6.214,-18.7111,2.2068,-4.2768,102.6576,91.837,-5.6108,0.8916,0.4111,0.514,0.7132,0.7046,0.6172,structures/63_SAMT_II260824212126692978619a_complex.pdb
63_SAMT_II2608242113216051128033a,83,1+2,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5ncnc6[nH]cc(Br)c56)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5ncnc6[nH]cc(Br)c56)cc34)ccc21,-13.8,0.4182,80.5,3.8105,500.36,4.7823,111.38,0.285,4,5,3,33,5,0.1667,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5ncnc6[nH]ccc56)cc34)ccc21,8,ARG95;VAL171;GLY172;ILE191;ASP202;PHE203;LEU246;TYR249,11,5,3,1,1,1,1,1,1,0.38,1.0,1.0,1.0,16.9015,-3.9484,3.2589,-5.544,146.4463,96.861,-5.4383,0.8701,0.9074,0.3698,0.9837,0.7919,0.2409,structures/63_SAMT_II2608242113216051128033a_complex.pdb
63_SAMT_II260824212126692900350a,84,2,quinoline,CC(C)c1nnc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)o1,CC(C)c1nnc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)o1,-13.8,0.4182,77.9,3.3526,439.519,4.7953,92.94,0.4642,2,6,5,33,4,0.3077,0,O=C1NCC2(CC2)c2cc(-c3cc(NCc4nnco4)nc4ccccc34)ccc21,7,ARG95;PHE175;ILE191;ASP202;PHE203;LEU246;TYR249,7,3,4,0,0,0,1,0,0,1.12,1.0,1.0,1.0,35.3452,26.4617,3.2738,-5.1475,41.5056,99.8377,-5.1164,0.8882,0.8063,0.1352,0.956,0.843,0.8321,structures/63_SAMT_II260824212126692900350a_complex.pdb
63_SAMT_II260824212126692905048a,85,2,quinoline,C=Cc1ccc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc1,C=Cc1ccc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc1,-13.8,0.4182,79.1,3.1329,431.539,5.9319,54.02,0.4116,2,3,5,33,4,0.1724,0,O=C1NCC2(CC2)c2cc(-c3cc(NCc4ccccc4)nc4ccccc34)ccc21,10,ARG95;PHE175;PRO177;ILE191;VAL192;ASP202;PHE203;LEU245;LEU246;TYR249,10,2,7,0,1,0,1,0,1,0.88,1.0,1.0,1.0,53.2666,41.2393,3.9945,-6.0622,74.3636,103.4523,-5.0956,0.8967,0.6295,0.4369,0.8696,0.7848,0.7738,structures/63_SAMT_II260824212126692905048a_complex.pdb
63_SAMT_II260824212126692906422a,86,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(C4C[NH2+]CC4C(=O)NC4CC4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc([C@H]4C[NH2+]C[C@@H]4C(=O)NC4CC4)nc4ccccc34)ccc21,-13.8,0.4059,67.4,4.5893,453.566,2.2322,87.7,0.5662,3,3,4,34,3,0.3929,1,O=C1NCC2(CC2)c2cc(-c3cc(C4C[NH2+]CC4C(=O)NC4CC4)nc4ccccc34)ccc21,6,ILE191;VAL192;ASP202;PHE203;LEU246;TYR249,8,3,4,1,0,0,1,1,0,1.89,1.0,1.0,0.89,1.9295,-20.8157,1.777,-3.8482,44.2902,82.1599,-5.4182,0.9176,0.7688,0.3437,0.0717,0.4158,0.3751,structures/63_SAMT_II260824212126692906422a_complex.pdb
63_SAMT_II260824212126692908720a,87,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccn(Cc5nn[nH]n5)c4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccn(Cc5nn[nH]n5)c4)nc4ccccc34)ccc21,-13.8,0.4059,74.0,3.5131,447.502,3.7067,101.38,0.4374,2,5,4,34,5,0.1923,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccn(Cc5nn[nH]n5)c4)nc4ccccc34)ccc21,6,ARG95;SER173;ILE191;PHE203;LEU246;TYR249,9,5,3,1,0,0,1,1,0,1.32,1.0,1.0,1.0,-1.4735,-2.2555,0.9133,-4.8295,39.4675,95.9666,-5.7806,0.7027,0.729,0.0996,0.9715,0.5852,0.5276,structures/63_SAMT_II260824212126692908720a_complex.pdb
63_SAMT_II260824212126692919923a,88,2,quinoline,NC(=O)c1c(F)ccc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1Cl,NC(=O)c1c(F)ccc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c1Cl,-13.8,0.4059,77.0,3.2657,471.919,5.2352,85.08,0.4285,2,3,3,34,4,0.1481,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccccc4)nc4ccccc34)ccc21,9,ARG95;GLY172;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249,9,5,4,0,0,0,1,0,0,0.9,1.0,1.0,1.0,30.4731,24.1783,3.2989,-5.7604,66.5307,99.4448,-4.8237,0.6848,0.3643,0.0683,0.9628,0.6878,0.5741,structures/63_SAMT_II260824212126692919923a_complex.pdb
63_SAMT_II260824212126692927012a,89,2,quinoline,NC(=[NH2+])N=c1nc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc[nH]1,NC(=[NH2+])N=c1nc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc[nH]1,-13.8,0.4182,76.1,3.9484,436.499,1.0414,134.64,0.2758,4,3,2,33,4,0.16,1,N=c1nc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc[nH]1,6,ILE191;ASP202;PHE203;SER244;LEU246;TYR249,7,4,3,0,0,0,1,0,0,0.84,1.0,1.0,1.0,19.0387,-16.5175,0.835,-3.3653,40.7458,73.2989,-6.2661,0.7978,0.2624,0.2726,0.8143,0.736,0.3825,structures/63_SAMT_II260824212126692927012a_complex.pdb
63_SAMT_II260824212126692929694a,90,2,quinoline,CC([NH3+])c1ccc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc1,C[C@H]([NH3+])c1ccc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cc1,-13.8,0.4059,79.0,3.845,449.578,4.5918,81.66,0.4167,3,3,5,34,4,0.2414,1,O=C1NCC2(CC2)c2cc(-c3cc(NCc4ccccc4)nc4ccccc34)ccc21,10,ARG95;ILE96;PHE175;PRO177;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,11,3,7,0,1,0,1,0,1,0.71,1.0,1.0,1.0,26.786,14.1237,2.9835,-4.5521,72.3585,95.3266,-5.3354,0.892,0.3449,0.5164,0.1321,0.5849,0.3335,structures/63_SAMT_II260824212126692929694a_complex.pdb
63_SAMT_II260824212126692945251a,91,2,quinoline,Cc1ncc2c(Cl)c(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]c2n1,Cc1ncc2c(Cl)c(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)[nH]c2n1,-13.8,0.4059,76.0,3.5601,465.944,5.5769,83.56,0.3564,2,4,2,34,5,0.1852,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4cc5cncnc5[nH]4)nc4ccccc34)ccc21,7,ARG95;GLY172;ILE191;ASP202;PHE203;LEU246;TYR249,8,5,3,0,0,0,1,0,0,1.07,1.0,1.0,1.0,21.2802,12.5065,3.2422,-5.3822,84.2284,99.2722,-5.122,0.8645,0.5325,0.0646,0.9895,0.8417,0.6485,structures/63_SAMT_II260824212126692945251a_complex.pdb
63_SAMT_II260824212126692946960a,92,2,quinoline,Cc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc(C)c2[nH]1,Cc1nc2cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc(C)c2[nH]1,-13.8,0.4059,73.5,3.3353,444.538,5.8369,70.67,0.3595,2,3,2,34,5,0.2069,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5[nH]cnc5c4)nc4ccccc34)ccc21,5,ILE191;PHE203;LEU245;LEU246;TYR249,5,1,4,0,0,0,1,0,0,1.47,1.0,1.0,1.0,18.9345,1.6192,3.3777,-5.3449,81.6261,100.1606,-5.1486,0.8928,0.5216,0.151,0.9653,0.8831,0.7771,structures/63_SAMT_II260824212126692946960a_complex.pdb
63_SAMT_II260824212126692957556a,93,2,quinoline,CNC(NCCCCc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1)=[NH+]C,CNC(NCCCCc1cc(-c2ccc3c(c2)C2(CC2)CNC3=O)c2ccccc2n1)=[NH+]C,-13.8,0.4182,77.9,3.7812,442.587,1.8749,80.02,0.267,4,2,6,33,3,0.3704,1,O=C1NCC2(CC2)c2cc(-c3ccnc4ccccc34)ccc21,6,ILE191;ASP202;PHE203;SER244;LEU246;TYR249,7,4,3,0,0,0,1,0,0,0.65,1.0,1.0,1.0,21.9778,-6.7483,0.0279,-2.7406,22.3913,61.7888,-6.5842,0.8391,0.3201,0.5495,0.1469,0.4053,0.4576,structures/63_SAMT_II260824212126692957556a_complex.pdb
63_SAMT_II260824212126692963137a,94,2,quinoline,Nc1cc2c(N)cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc2[nH]1,Nc1cc2c(N)cc(-c3cc(-c4ccc5c(c4)C4(CC4)CNC5=O)c4ccccc4n3)cc2[nH]1,-13.8,0.4059,74.3,3.4319,445.526,4.9895,109.82,0.287,4,4,2,34,5,0.1429,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5cc[nH]c5c4)nc4ccccc34)ccc21,8,GLY172;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249,8,4,4,0,0,0,1,0,0,1.0,1.0,1.0,1.0,-2.8241,-12.5207,2.6081,-5.4441,123.2118,97.5227,-5.4461,0.9299,0.6991,0.3173,0.9795,0.883,0.4355,structures/63_SAMT_II260824212126692963137a_complex.pdb
63_SAMT_II260824212126692963654a,95,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(CNc4ccc5ocnc5c4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(CNc4ccc5ocnc5c4)nc4ccccc34)ccc21,-13.8,0.4059,78.7,3.3464,446.51,5.4301,80.05,0.3848,2,5,4,34,5,0.1786,0,O=C1NCC2(CC2)c2cc(-c3cc(CNc4ccc5ocnc5c4)nc4ccccc34)ccc21,7,ARG95;PHE175;ILE191;ASP202;PHE203;LEU246;TYR249,8,2,4,1,1,0,1,1,1,0.83,1.0,1.0,1.0,25.8867,18.408,3.4952,-5.3791,83.6934,99.8414,-5.1336,0.9502,0.957,0.6479,0.9327,0.7193,0.7993,structures/63_SAMT_II260824212126692963654a_complex.pdb
63_SAMT_II260824212126692970167a,96,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4[nH]nc(-c5nn[nH]n5)c4F)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4[nH]nc(-c5nn[nH]n5)c4F)nc4ccccc34)ccc21,-13.8,0.4059,76.4,3.6254,452.453,3.3861,125.13,0.3854,3,6,3,34,5,0.1667,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4cc(-c5nn[nH]n5)n[nH]4)nc4ccccc34)ccc21,6,ARG95;ILE191;ASP202;PHE203;LEU246;TYR249,10,5,3,1,1,0,1,1,1,0.88,1.0,1.0,1.0,0.4837,-7.1537,0.8984,-5.1852,59.4609,97.839,-5.5454,0.4427,0.3049,0.0478,0.9907,0.5534,0.3872,structures/63_SAMT_II260824212126692970167a_complex.pdb
63_SAMT_II260824212126692972757a,97,2,quinoline,Cc1ccc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c(C)n1,Cc1ccc(CNc2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)c(C)n1,-13.8,0.4182,75.4,3.2113,434.543,5.3007,66.91,0.4574,2,4,4,33,4,0.25,0,O=C1NCC2(CC2)c2cc(-c3cc(NCc4cccnc4)nc4ccccc34)ccc21,8,ARG95;ILE191;VAL192;ASP202;PHE203;LEU245;LEU246;TYR249,10,5,5,0,0,0,1,0,0,1.23,1.0,1.0,1.0,39.9168,29.5815,3.5515,-5.0228,60.9084,98.7911,-5.1687,0.9712,0.8722,0.4856,0.8923,0.919,0.92,structures/63_SAMT_II260824212126692972757a_complex.pdb
63_SAMT_II260824212126692974486a,98,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-n4cc(-c5cnccn5)cn4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-n4cc(-c5cnccn5)cn4)nc4ccccc34)ccc21,-13.8,0.4059,74.5,3.3775,444.498,4.3195,85.59,0.448,1,5,3,34,5,0.1481,0,O=C1NCC2(CC2)c2cc(-c3cc(-n4cc(-c5cnccn5)cn4)nc4ccccc34)ccc21,7,ARG95;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,11,6,3,1,1,0,1,1,1,1.41,1.0,1.0,1.0,22.7528,13.2311,3.0389,-5.0956,61.4303,97.1659,-5.2296,0.9139,0.9643,0.1939,0.9919,0.4154,0.5638,structures/63_SAMT_II260824212126692974486a_complex.pdb
63_SAMT_II260824212126692977101a,99,2,quinoline,CC(C)CC(=O)n1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cn1,CC(C)CC(=O)n1cc(-c2cc(-c3ccc4c(c3)C3(CC3)CNC4=O)c3ccccc3n2)cn1,-13.8,0.4059,77.5,3.4064,450.542,5.2266,76.88,0.4621,1,4,4,34,4,0.2857,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4cn[nH]c4)nc4ccccc34)ccc21,8,PHE175;PRO177;ILE191;VAL192;ASP202;PHE203;LEU246;TYR249,8,2,6,0,0,0,1,0,0,1.04,1.0,1.0,1.0,40.4505,24.4991,3.6932,-5.7989,60.9405,101.3445,-4.898,0.8367,0.5643,0.0734,0.983,0.6411,0.715,structures/63_SAMT_II260824212126692977101a_complex.pdb
63_SAMT_II260824212126692979846a,100,2,quinoline,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5[nH]c(=O)[nH]c5n4)nc4ccccc34)ccc21,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5[nH]c(=O)[nH]c5n4)nc4ccccc34)ccc21,-13.8,0.4182,74.2,3.3511,433.471,3.9084,103.53,0.3927,3,4,2,33,5,0.1538,0,O=C1NCC2(CC2)c2cc(-c3cc(-c4ccc5[nH]c(=O)[nH]c5n4)nc4ccccc34)ccc21,6,ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,7,2,4,1,0,0,1,1,0,1.29,1.0,1.0,1.0,6.8605,6.7577,2.6887,-5.7317,72.9845,99.0075,-5.2813,0.6875,0.2226,0.0472,0.9932,0.6713,0.4035,structures/63_SAMT_II260824212126692979846a_complex.pdb
63_SAMT_II2608242113216051107112a,101,1,7-azaindole,CC(C)c1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)nc(N)n1,CC(C)c1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)nc(N)n1,-13.7,0.4152,77.1,3.7615,440.507,4.2928,118.81,0.4355,3,6,4,33,4,0.28,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ccncn5)cc34)ccc21,9,ARG95;ILE96;PHE175;PRO177;ILE191;ASP202;PHE203;LEU246;TYR249,10,3,6,0,1,0,1,0,1,0.82,1.0,1.0,1.0,29.5983,18.4082,3.2367,-5.59,60.1127,99.5974,-5.1242,0.8307,0.6754,0.0689,0.9647,0.5723,0.4047,structures/63_SAMT_II2608242113216051107112a_complex.pdb
63_SAMT_II260824211321605111125a,102,1,7-azaindole,Nc1nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c2nn[nH]c2n1,Nc1nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c2nn[nH]c2n1,-13.7,0.4152,74.2,4.0689,439.439,2.4407,160.38,0.3333,4,8,3,33,5,0.1818,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6[nH]nnc56)cc34)ccc21,6,ARG95;SER173;ILE191;PHE203;LEU246;TYR249,8,4,3,0,1,0,1,0,1,1.0,1.0,1.0,1.0,5.1369,2.8275,1.4298,-5.4574,65.3987,95.2408,-5.6294,0.4969,0.2587,0.0186,0.9963,0.7908,0.4278,structures/63_SAMT_II260824211321605111125a_complex.pdb
63_SAMT_II260824211321605111125b,103,1,7-azaindole,Nc1nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c2nn[nH]c2n1,Nc1nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c2nn[nH]c2n1,-13.7,0.4152,74.0,4.0689,439.439,2.4407,160.38,0.3333,4,8,3,33,5,0.1818,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6[nH]nnc56)cc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,7,3,3,0,1,0,1,0,1,1.22,1.0,1.0,1.0,5.1369,2.8275,1.4298,-5.4574,65.3987,95.2408,-5.6294,0.4969,0.2587,0.0186,0.9963,0.7908,0.4278,structures/63_SAMT_II260824211321605111125b_complex.pdb
63_SAMT_II260824211321605123326a,104,1,7-azaindole,CCc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ncn1,CCc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ncn1,-13.6,0.4387,79.6,3.6776,411.465,4.1496,92.79,0.5263,2,5,4,31,4,0.25,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ccncn5)cc34)ccc21,8,ARG95;PHE175;PRO177;ILE191;ASP202;PHE203;LEU246;TYR249,10,3,5,1,1,0,1,1,1,0.73,1.0,1.0,1.0,14.2482,12.4936,2.842,-5.0835,60.2719,95.9485,-5.0936,0.6757,0.5573,0.0211,0.9768,0.6783,0.6359,structures/63_SAMT_II260824211321605123326a_complex.pdb
63_SAMT_II260824211321605195415a,105,1,7-azaindole,COC(=O)C1([NH2+]Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)CCC1,COC(=O)C1([NH2+]Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)CCC1,-13.6,0.425,73.8,4.1441,431.516,2.164,100.69,0.5391,3,4,5,32,3,0.4,1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C[NH2+]C5CCC5)cc34)ccc21,6,GLY172;ILE191;PHE203;LEU245;LEU246;TYR249,8,3,4,1,0,0,1,1,0,0.73,1.0,1.0,1.0,27.2981,14.1056,1.8524,-4.1752,26.8794,83.8435,-5.4239,0.9214,0.8606,0.25,0.2362,0.5075,0.4352,structures/63_SAMT_II260824211321605195415a_complex.pdb
63_SAMT_II2608242113216051114686a,106,1,7-azaindole,Nc1nc(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n[nH]1,Nc1nc(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n[nH]1,-13.5,0.45,83.2,3.788,400.446,2.3173,137.4,0.3564,5,6,4,30,4,0.2381,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5nc[nH]n5)cc34)ccc21,9,ARG95;SER173;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249,15,10,3,1,1,0,1,1,1,0.34,1.0,1.0,1.0,-2.3449,-11.7166,0.7013,-4.4232,58.4843,82.2305,-6.1925,0.7186,0.6468,0.0473,0.9141,0.476,0.3667,structures/63_SAMT_II2608242113216051114686a_complex.pdb
63_SAMT_II260824211321605144189a,107,1,7-azaindole,CC(Cc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1nn[nH]n1,C[C@H](Cc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1nn[nH]n1,-13.5,0.45,77.7,4.1579,399.458,2.8642,112.24,0.4885,3,5,4,30,4,0.3182,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCc5nn[nH]n5)cc34)ccc21,6,ARG95;ILE191;PHE203;LEU245;LEU246;TYR249,9,4,4,1,0,0,1,1,0,0.92,1.0,1.0,1.0,-1.999,-9.9728,0.4,-4.0187,25.1255,82.2114,-6.0586,0.4332,0.4694,0.0435,0.9149,0.4421,0.6148,structures/63_SAMT_II260824211321605144189a_complex.pdb
63_SAMT_II260824211321605144769a,108,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5[nH]c(Cl)nc5Cl)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5[nH]c(Cl)nc5Cl)cc34)ccc21,-13.5,0.4219,83.2,3.8921,467.36,4.6894,98.49,0.3424,4,4,5,32,4,0.2609,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5cnc[nH]5)cc34)ccc21,9,ARG95;PHE175;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249,11,5,3,1,1,1,1,1,1,0.38,1.0,1.0,1.0,11.2276,-9.241,2.6274,-5.0987,102.4882,95.8837,-5.4399,0.9085,0.9299,0.59,0.9061,0.7311,0.6506,structures/63_SAMT_II260824211321605144769a_complex.pdb
63_SAMT_II260824211321605149917a,109,1,7-azaindole,Cc1ccc2[nH]nc(Nc3cc4c(-c5ccc6c(c5)C5(CC5)CNC6=O)ccnc4[nH]3)c2c1,Cc1ccc2[nH]nc(Nc3cc4c(-c5ccc6c(c5)C5(CC5)CNC6=O)ccnc4[nH]3)c2c1,-13.5,0.4091,82.8,3.5653,434.503,4.9332,98.49,0.3235,4,4,3,33,5,0.1923,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5n[nH]c6ccccc56)cc34)ccc21,10,ARG95;ILE96;PRO177;PHE178;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,12,4,6,1,1,0,1,1,1,0.42,1.0,1.0,1.0,27.6724,8.3821,3.5584,-5.6772,121.9408,99.2471,-5.4631,0.9367,0.9745,0.5928,0.964,0.8094,0.4262,structures/63_SAMT_II260824211321605149917a_complex.pdb
63_SAMT_II260824211321605187365a,110,1,7-azaindole,CNc1nc(OC)nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1,CNc1nc(OC)nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1,-13.5,0.4091,76.8,3.7787,443.467,3.0325,126.94,0.4296,3,8,5,33,4,0.2609,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncncn5)cc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,5,1,3,0,1,0,1,0,1,0.48,1.0,1.0,1.0,14.5757,11.7778,2.2898,-5.054,50.9423,94.2693,-5.2232,0.8806,0.9425,0.0816,0.9909,0.6527,0.5479,structures/63_SAMT_II260824211321605187365a_complex.pdb
63_SAMT_II260824211321605100077a,111,1,7-azaindole,C=CC[NH+]=C(Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)NC1CC1,C=CC[NH+]=C(Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)NC1CC1,-13.4,0.4188,77.8,4.2439,427.532,1.7914,95.81,0.2437,5,2,5,32,3,0.32,1,[NH+]=C(Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)NC1CC1,9,ILE96;GLY172;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,11,5,5,1,0,0,1,1,0,0.6,1.0,1.0,1.0,8.4017,-30.7262,1.22,-3.9741,74.4052,77.1001,-5.9431,0.9122,0.6098,0.4901,0.3218,0.6556,0.4038,structures/63_SAMT_II260824211321605100077a_complex.pdb
63_SAMT_II2608242113216051111350a,112,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cccc6cn[nH]c56)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cccc6cn[nH]c56)cc34)ccc21,-13.4,0.4061,72.0,3.6276,434.503,4.4933,98.49,0.3349,4,4,4,33,5,0.1923,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cccc6cn[nH]c56)cc34)ccc21,6,ARG95;PHE175;ILE191;PHE203;LEU246;TYR249,7,1,4,1,1,0,1,1,1,1.14,1.0,1.0,1.0,27.5013,17.297,3.1579,-5.3222,92.3669,98.24,-5.5309,0.9544,0.9906,0.795,0.9299,0.8029,0.5738,structures/63_SAMT_II2608242113216051111350a_complex.pdb
63_SAMT_II2608242113216051117220a,113,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCn5cnnc5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCn5cnnc5)cc34)ccc21,-13.4,0.4467,80.5,3.7401,399.458,2.7085,100.52,0.4791,3,5,5,30,4,0.2727,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCn5cnnc5)cc34)ccc21,7,ARG95;ILE191;PHE203;SER244;LEU245;LEU246;TYR249,11,6,3,1,1,0,1,1,1,0.57,1.0,1.0,1.0,9.2817,0.2236,1.3673,-4.1914,48.6106,79.9717,-5.8651,0.8649,0.9436,0.2229,0.9555,0.7434,0.5809,structures/63_SAMT_II2608242113216051117220a_complex.pdb
63_SAMT_II2608242113216051122377a,114,1,7-azaindole,Cn1cc(S(=O)(=O)Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)cn1,Cn1cc(S(=O)(=O)Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)cn1,-13.4,0.4188,81.4,3.6132,448.508,2.5392,121.77,0.4429,3,5,4,32,4,0.2273,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NS(=O)(=O)c5cn[nH]c5)cc34)ccc21,7,ARG95;ILE191;PHE203;SER244;LEU245;LEU246;TYR249,10,6,3,1,0,0,1,1,0,0.6,1.0,1.0,1.0,4.0057,-4.6824,0.9435,-4.4538,85.518,90.3173,-5.7283,0.5137,0.6402,0.0497,0.9714,0.1532,0.411,structures/63_SAMT_II2608242113216051122377a_complex.pdb
63_SAMT_II260824211321605171578a,115,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCc5cnc(=O)[nH]c5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCc5cnc(=O)[nH]c5)cc34)ccc21,-13.4,0.4323,77.9,3.7208,413.437,2.6672,112.76,0.4761,3,5,4,31,4,0.2174,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCc5cnc(=O)[nH]c5)cc34)ccc21,7,ARG95;SER173;ILE191;PHE203;SER244;LEU246;TYR249,11,6,3,1,1,0,1,1,1,0.78,1.0,1.0,1.0,8.9125,9.9403,1.9226,-4.9947,40.1129,89.7719,-5.4039,0.3309,0.1517,0.0149,0.96,0.3645,0.3474,structures/63_SAMT_II260824211321605171578a_complex.pdb
63_SAMT_II2608242113216051118165a,116,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccc(Br)s5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccc(Br)s5)cc34)ccc21,-13.2,0.4258,79.9,3.566,493.43,5.4835,69.81,0.3448,3,4,5,31,4,0.25,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5cccs5)cc34)ccc21,7,ILE96;ILE191;PHE203;SER244;LEU245;LEU246;TYR249,8,3,4,1,0,0,1,1,0,0.41,1.0,1.0,1.0,17.1542,3.3923,3.6315,-5.6944,120.803,99.8127,-5.1487,0.9382,0.9678,0.8888,0.8608,0.7449,0.7709,structures/63_SAMT_II2608242113216051118165a_complex.pdb
63_SAMT_II2608242113216051128875a,117,1,7-azaindole,Nc1ccc2c(n1)CCC2[NH2+]c1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,Nc1ccc2c(n1)CC[C@H]2[NH2+]c1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,-13.2,0.4,70.6,4.6387,437.527,2.8645,113.3,0.3946,4,4,3,33,4,0.2692,1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]C5CCc6ncccc65)cc34)ccc21,8,ARG95;PHE175;ILE191;PHE203;SER244;LEU245;LEU246;TYR249,9,3,5,0,1,0,1,0,1,1.17,1.0,1.0,1.0,6.1158,-11.7021,1.398,-4.2948,69.4913,82.0746,-5.948,0.8907,0.7053,0.2241,0.3108,0.7826,0.2411,structures/63_SAMT_II2608242113216051128875a_complex.pdb
63_SAMT_II260824211321605115178a,118,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCc5cc(F)cc(F)c5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCc5cc(F)cc(F)c5)cc34)ccc21,-13.2,0.4125,80.7,3.3848,429.47,5.0683,57.78,0.476,2,2,4,32,4,0.2308,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCc5ccccc5)cc34)ccc21,6,ARG95;PRO177;ILE191;PHE203;LEU246;TYR249,9,3,4,1,1,0,1,1,1,0.37,1.0,1.0,1.0,20.7416,16.8839,3.7607,-5.8901,76.2511,100.9644,-4.8756,0.9342,0.9573,0.6348,0.8157,0.6819,0.8542,structures/63_SAMT_II260824211321605115178a_complex.pdb
63_SAMT_II260824211321605122572a,119,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C(=O)c5cccc6cc[nH]c56)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C(=O)c5cccc6cc[nH]c56)cc34)ccc21,-13.2,0.4,75.6,3.5111,432.483,4.7172,90.64,0.3605,3,3,3,33,5,0.1481,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C(=O)c5cccc6cc[nH]c56)cc34)ccc21,7,ARG95;GLY172;PHE175;ILE191;PHE203;LEU246;TYR249,8,2,4,1,1,0,1,1,1,0.74,1.0,1.0,1.0,22.1424,11.3401,3.3623,-5.8052,110.566,99.505,-5.0592,0.8419,0.7705,0.2587,0.9711,0.778,0.6061,structures/63_SAMT_II260824211321605122572a_complex.pdb
63_SAMT_II260824211321605165488a,120,1,7-azaindole,COc1ccc(OC)c(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c1,COc1ccc(OC)c(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c1,-13.2,0.4,73.2,3.3084,439.515,4.6129,76.24,0.4761,2,4,5,33,4,0.2593,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccccc5)cc34)ccc21,6,ARG95;ILE191;PHE203;LEU245;LEU246;TYR249,6,1,4,0,1,0,1,0,1,1.51,1.0,1.0,1.0,33.9946,22.1612,3.4399,-5.6161,55.4444,100.3298,-5.0433,0.9334,0.9784,0.3341,0.8866,0.5677,0.7383,structures/63_SAMT_II260824211321605165488a_complex.pdb
63_SAMT_II260824211321605170954a,121,1,7-azaindole,Cc1ccc(C(=O)Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)o1,Cc1ccc(C(=O)Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)o1,-13.2,0.4258,80.7,3.5053,411.461,4.3317,87.99,0.4894,2,4,4,31,4,0.24,0,O=C(Cc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccco1,7,ARG95;PHE175;ILE191;ASP202;PHE203;LEU246;TYR249,9,3,4,1,1,0,1,1,1,0.59,1.0,1.0,1.0,21.8272,14.2853,3.06,-5.3308,52.3116,97.7754,-5.0115,0.8418,0.9054,0.2624,0.9074,0.6777,0.7779,structures/63_SAMT_II260824211321605170954a_complex.pdb
63_SAMT_II260824211321605184506a,122,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CC(O)Cn5cnc(=S)[nH]5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C[C@H](O)Cn5cnc(=S)[nH]5)cc34)ccc21,-13.2,0.4125,81.5,4.4424,446.536,2.8626,111.62,0.3524,4,5,5,32,4,0.3043,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCCn5cnc(=S)[nH]5)cc34)ccc21,6,ARG95;ILE191;PHE203;SER244;LEU246;TYR249,10,5,3,1,1,0,1,1,1,0.34,1.0,1.0,1.0,-1.2033,-20.3513,-0.0771,-3.6799,25.8679,71.413,-6.5146,0.4605,0.4277,0.0605,0.9103,0.3798,0.258,structures/63_SAMT_II260824211321605184506a_complex.pdb
63_SAMT_II260824211321605191636a,123,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccccn5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccccn5)cc34)ccc21,-13.2,0.4258,81.0,3.4186,409.493,4.0545,82.7,0.4643,3,4,5,31,4,0.24,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccccn5)cc34)ccc21,9,ARG95;GLY172;PHE175;PRO177;ILE191;PHE203;SER244;LEU246;TYR249,11,4,5,1,1,0,1,1,1,0.67,1.0,1.0,1.0,14.338,11.2411,2.5917,-4.7814,69.555,93.6187,-5.4127,0.9247,0.9039,0.5382,0.8927,0.7411,0.7094,structures/63_SAMT_II260824211321605191636a_complex.pdb
63_SAMT_II2608242113216051103545a,124,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccc(Cl)c(F)c5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccc(Cl)c(F)c5)cc34)ccc21,-13.1,0.397,84.3,3.4386,460.94,5.452,69.81,0.3705,3,3,5,33,4,0.2308,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccccc5)cc34)ccc21,8,ARG95;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,10,4,4,1,1,0,1,1,1,0.39,1.0,1.0,1.0,21.296,7.7948,3.8259,-6.0401,112.0312,101.1327,-5.0515,0.9679,0.974,0.9078,0.8596,0.7333,0.7992,structures/63_SAMT_II2608242113216051103545a_complex.pdb
63_SAMT_II2608242113216051128570a,125,1,7-azaindole,Cc1n[nH]c(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1,Cc1n[nH]c(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1,-13.1,0.4367,81.0,3.8179,399.458,3.0435,111.38,0.4215,4,5,4,30,4,0.2727,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ncn[nH]5)cc34)ccc21,9,ARG95;ILE96;GLY172;PRO177;ILE191;PHE203;SER244;LEU246;TYR249,12,5,5,1,1,0,1,1,1,0.71,1.0,1.0,1.0,0.0788,-11.0902,1.0636,-4.1666,55.5564,83.1116,-6.0449,0.638,0.4423,0.0206,0.9029,0.638,0.523,structures/63_SAMT_II2608242113216051128570a_complex.pdb
63_SAMT_II260824211321605126235a,126,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCC5C[NH+](CC(F)(F)F)C5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCC5C[NH+](CC(F)(F)F)C5)cc34)ccc21,-13.1,0.397,80.5,4.3502,456.492,2.4938,74.25,0.4768,4,3,5,33,3,0.4167,1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCC5C[NH2+]C5)cc34)ccc21,5,ILE191;PHE203;SER244;LEU246;TYR249,7,3,3,1,0,0,1,1,0,0.37,1.0,1.0,1.0,7.8813,-24.8902,1.9821,-4.2125,71.2728,84.9859,-5.6065,0.944,0.6138,0.1169,0.0011,0.3834,0.0238,structures/63_SAMT_II260824211321605126235a_complex.pdb
63_SAMT_II260824211321605137969a,127,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6occc56)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6occc56)cc34)ccc21,-13.1,0.4094,78.2,3.8306,423.432,4.3334,105.93,0.4473,2,6,3,32,5,0.1667,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6occc56)cc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,7,2,3,1,1,0,1,1,1,0.56,1.0,1.0,1.0,7.1237,3.4589,3.0989,-5.6803,82.7873,98.6875,-4.9505,0.7034,0.6897,0.0641,0.9864,0.6844,0.5149,structures/63_SAMT_II260824211321605137969a_complex.pdb
63_SAMT_II260824211321605150874a,128,1,7-azaindole,CCc1cccc(C)c1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,CCc1cccc(C)c1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,-13.1,0.397,74.6,3.4985,436.559,5.4878,69.81,0.3875,3,3,5,33,4,0.2857,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccccc5)cc34)ccc21,7,ARG95;PHE175;ILE191;PHE203;SER244;LEU246;TYR249,8,3,4,0,1,0,1,0,1,0.83,1.0,1.0,1.0,47.4987,27.4559,3.8041,-5.4948,83.6725,101.2724,-5.3113,0.9713,0.9575,0.8147,0.8535,0.7956,0.8108,structures/63_SAMT_II260824211321605150874a_complex.pdb
63_SAMT_II260824211321605153083a,129,1,7-azaindole,Cc1nc(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c2cc[nH]c2n1,Cc1nc(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c2cc[nH]c2n1,-13.1,0.397,74.5,3.7123,435.491,4.3282,111.38,0.3371,4,5,3,33,5,0.2,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5ncnc6[nH]ccc56)cc34)ccc21,6,ARG95;GLY172;ILE191;PHE203;LEU246;TYR249,9,4,3,1,1,0,1,1,1,0.84,1.0,1.0,1.0,13.7519,-4.4076,3.0506,-5.279,118.5448,95.2843,-5.5148,0.9103,0.8869,0.3031,0.9744,0.8618,0.3258,structures/63_SAMT_II260824211321605153083a_complex.pdb
63_SAMT_II260824211321605155689a,130,1,7-azaindole,CC1C[NH2+]CC=C1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,C[C@H]1C[NH2+]CC=C1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,-13.1,0.4226,78.9,4.8143,414.533,2.5563,86.42,0.4951,4,3,4,31,3,0.36,1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCC5=CC[NH2+]CC5)cc34)ccc21,7,ARG95;GLY172;ILE191;PHE203;LEU245;LEU246;TYR249,9,3,4,1,1,0,1,1,1,0.43,1.0,1.0,1.0,-0.4916,-20.0424,1.4085,-3.7993,72.0355,77.2017,-5.6101,0.939,0.791,0.3469,0.0775,0.484,0.3507,structures/63_SAMT_II260824211321605155689a_complex.pdb
63_SAMT_II260824211321605183510a,131,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5n[nH]c(-c6cccs6)n5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5n[nH]c(-c6cccs6)n5)cc34)ccc21,-13.1,0.397,71.4,3.6967,453.531,4.5951,111.38,0.3179,4,6,4,33,5,0.1667,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5n[nH]c(-c6cccs6)n5)cc34)ccc21,6,ARG95;ILE191;PHE203;SER244;LEU246;TYR249,7,2,3,1,1,0,1,1,1,0.85,1.0,1.0,1.0,21.0383,7.5238,2.8967,-5.5263,100.6749,98.1506,-5.5204,0.9184,0.9307,0.594,0.9754,0.7693,0.2948,structures/63_SAMT_II260824211321605183510a_complex.pdb
63_SAMT_II260824211321605184412a,132,1,7-azaindole,O=C1CNC(=O)C(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)N1,O=C1CNC(=O)[C@H](Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)N1,-13.1,0.4226,78.6,4.0567,415.453,1.162,115.98,0.5137,4,4,3,31,3,0.3043,0,O=C1CNC(=O)C(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)N1,7,ARG95;GLY172;SER173;ILE191;PHE203;LEU246;TYR249,8,4,3,1,0,0,1,1,0,0.62,1.0,1.0,1.0,8.9922,-15.9829,1.4374,-3.9127,32.3061,80.4284,-5.738,0.4492,0.2336,0.0298,0.812,0.7061,0.5603,structures/63_SAMT_II260824211321605184412a_complex.pdb
63_SAMT_II260824211321605189789a,133,1,7-azaindole,Nc1nnc(COc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)s1,Nc1nnc(COc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)s1,-13.1,0.4367,80.2,3.6808,418.482,3.0176,118.81,0.4687,3,7,4,30,4,0.2381,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCc5nncs5)cc34)ccc21,6,ARG95;SER173;ILE191;PHE203;LEU246;TYR249,9,5,3,1,0,0,1,1,0,0.41,1.0,1.0,1.0,7.5412,3.1214,1.5549,-4.4354,40.6705,90.3203,-5.5389,0.6244,0.5668,0.0682,0.9635,0.7547,0.5973,structures/63_SAMT_II260824211321605189789a_complex.pdb
63_SAMT_II260824211321605106669a,134,1,7-azaindole,CCC1CC(=O)NC1Cc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,CC[C@@H]1CC(=O)N[C@H]1Cc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,-13.0,0.4194,75.5,4.4719,414.509,3.4621,86.88,0.611,3,3,4,31,3,0.4,0,O=C1CCC(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)N1,7,ARG95;GLY172;ILE191;PHE203;LEU245;LEU246;TYR249,8,2,4,1,1,0,1,1,1,1.03,1.0,1.0,1.0,12.9988,-4.8844,2.1973,-4.6014,41.2131,86.3228,-5.3799,0.7686,0.7587,0.0963,0.8264,0.62,0.754,structures/63_SAMT_II260824211321605106669a_complex.pdb
63_SAMT_II2608242113216051102463a,135,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]C5CC6CC5CC6O)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+][C@H]5C[C@H]6C[C@@H]5C[C@H]6O)cc34)ccc21,-13.0,0.4194,74.5,5.9458,415.517,2.3592,94.62,0.529,4,3,3,31,3,0.44,1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]C5CC6CCC5C6)cc34)ccc21,7,ARG95;GLY172;ILE191;PHE203;LEU245;LEU246;TYR249,10,4,4,1,1,0,1,1,1,0.87,1.0,1.0,1.0,0.8196,-12.3841,1.0818,-4.1394,56.4351,76.1305,-5.862,0.8493,0.3815,0.2333,0.0323,0.4187,0.1737,structures/63_SAMT_II2608242113216051102463a_complex.pdb
63_SAMT_II260824211321605116924a,136,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCC5CCC6OC6C5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OC[C@H]5CC[C@@H]6O[C@@H]6C5)cc34)ccc21,-13.0,0.4194,75.1,4.5673,415.493,3.9512,79.54,0.6326,2,4,4,31,3,0.44,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCC5CCC6OC6C5)cc34)ccc21,7,ARG95;PHE175;ILE191;PHE203;LEU245;LEU246;TYR249,8,1,5,1,1,0,1,1,1,1.02,1.0,1.0,1.0,24.4451,18.1901,3.3486,-5.3432,61.4778,97.4136,-4.9958,0.8053,0.5673,0.0896,0.8784,0.7948,0.8188,structures/63_SAMT_II260824211321605116924a_complex.pdb
63_SAMT_II260824211321605117244a,137,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5n[nH]c(-c6ccoc6)n5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5n[nH]c(-c6ccoc6)n5)cc34)ccc21,-13.0,0.3939,68.2,3.8145,437.463,4.1266,124.52,0.3351,4,6,4,33,5,0.1667,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5n[nH]c(-c6ccoc6)n5)cc34)ccc21,6,ARG95;ILE191;PHE203;LEU245;LEU246;TYR249,8,3,3,1,1,0,1,1,1,1.1,1.0,1.0,1.0,12.3728,0.1466,2.6122,-5.5193,104.7316,96.6577,-5.5289,0.8999,0.9519,0.4792,0.9775,0.6113,0.2286,structures/63_SAMT_II260824211321605117244a_complex.pdb
63_SAMT_II260824211321605123309a,138,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6[nH]cnc56)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6[nH]cnc56)cc34)ccc21,-13.0,0.4062,77.1,3.8622,423.436,3.4635,121.47,0.4086,3,6,3,32,5,0.1739,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6[nH]cnc56)cc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,8,3,3,1,1,0,1,1,1,0.7,1.0,1.0,1.0,4.6391,1.6801,2.1649,-5.0937,79.7213,93.4041,-5.4398,0.5897,0.5129,0.0367,0.9945,0.7722,0.3465,structures/63_SAMT_II260824211321605123309a_complex.pdb
63_SAMT_II260824211321605173958a,139,1,7-azaindole,Nc1nc(N)c(N)c(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1,Nc1nc(N)c(N)c(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1,-13.0,0.4062,77.0,3.8112,428.456,2.3338,170.85,0.3307,5,8,3,32,4,0.1818,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ccncn5)cc34)ccc21,8,ARG95;GLY172;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,12,7,3,1,1,0,1,1,1,0.83,1.0,1.0,1.0,3.6051,-4.9728,1.7644,-4.9706,59.1828,87.7599,-5.4271,0.7961,0.6032,0.0463,0.9839,0.8174,0.2898,structures/63_SAMT_II260824211321605173958a_complex.pdb
63_SAMT_II260824211321605176423a,140,1,7-azaindole,COc1ccc(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c(N)c1,COc1ccc(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c(N)c1,-13.0,0.4062,70.9,3.4069,424.504,4.1865,93.03,0.4285,3,4,4,32,4,0.2308,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccccc5)cc34)ccc21,7,ARG95;GLY172;SER173;ILE191;PHE203;LEU246;TYR249,9,4,3,1,1,0,1,1,1,0.92,1.0,1.0,1.0,19.7012,13.8994,2.7582,-5.2207,53.7932,96.0605,-5.2317,0.9262,0.944,0.403,0.873,0.7411,0.6964,structures/63_SAMT_II260824211321605176423a_complex.pdb
63_SAMT_II260824211321605191865a,141,1,7-azaindole,Nc1cc(C(=O)Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n[nH]1,Nc1cc(C(=O)Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n[nH]1,-13.0,0.4194,79.3,3.7207,413.441,2.5625,141.58,0.3509,5,5,3,31,4,0.1818,0,O=C(Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1cc[nH]n1,7,ARG95;GLY172;ILE191;PHE203;SER244;LEU246;TYR249,10,5,3,1,1,0,1,1,1,0.3,1.0,1.0,1.0,7.9423,3.5107,2.0258,-5.6042,90.7589,93.0975,-5.6819,0.703,0.5934,0.0585,0.9853,0.7408,0.3466,structures/63_SAMT_II260824211321605191865a_complex.pdb
63_SAMT_II260824211321605104281a,142,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5noc(-c6ccoc6)n5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5noc(-c6ccoc6)n5)cc34)ccc21,-12.9,0.3909,68.9,3.701,437.459,4.2387,109.84,0.4352,2,6,4,33,5,0.2,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5noc(-c6ccoc6)n5)cc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,7,2,3,1,1,0,1,1,1,1.15,1.0,1.0,1.0,18.6086,8.5367,3.0939,-5.7319,57.1596,100.5078,-5.1094,0.8794,0.9735,0.2053,0.9642,0.6301,0.7224,structures/63_SAMT_II260824211321605104281a_complex.pdb
63_SAMT_II2608242113216051100160a,143,1,7-azaindole,CCNC(Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)=[NH+]CC,CCNC(Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)=[NH+]CC,-12.9,0.43,76.0,4.1452,403.51,1.4828,95.81,0.3369,5,2,4,30,3,0.3478,1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]ccc34)ccc21,5,ILE191;PHE203;SER244;LEU246;TYR249,8,4,3,1,0,0,1,1,0,0.77,1.0,1.0,1.0,12.2994,-27.8792,0.8373,-3.3659,81.3913,69.1539,-6.0179,0.8628,0.3399,0.444,0.4067,0.6633,0.4911,structures/63_SAMT_II2608242113216051100160a_complex.pdb
63_SAMT_II2608242113216051105124a,144,1,7-azaindole,CC(C)n1nccc1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,CC(C)n1nccc1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,-12.9,0.4031,71.6,3.7034,426.524,4.3944,87.63,0.4415,3,4,5,32,4,0.32,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccn[nH]5)cc34)ccc21,6,ARG95;GLY172;ILE191;PHE203;LEU246;TYR249,9,4,3,1,1,0,1,1,1,1.04,1.0,1.0,1.0,24.2313,10.8543,2.8238,-4.8398,83.3137,93.2269,-5.4611,0.9528,0.9613,0.4293,0.9104,0.7016,0.6177,structures/63_SAMT_II2608242113216051105124a_complex.pdb
63_SAMT_II2608242113216051106131a,145,1,7-azaindole,CONC(=O)C(=O)Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,CONC(=O)C(=O)Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,-12.9,0.43,79.3,3.6583,405.414,1.621,125.21,0.3893,4,5,3,30,3,0.2381,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]ccc34)ccc21,5,GLY172;ILE191;PHE203;LEU246;TYR249,6,2,3,1,0,0,1,1,0,0.83,1.0,1.0,1.0,1.4882,-6.4111,1.5526,-4.567,65.5381,85.3383,-5.4704,0.4211,0.1032,0.0173,0.9844,0.818,0.5427,structures/63_SAMT_II2608242113216051106131a_complex.pdb
63_SAMT_II2608242113216051116288a,146,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cnc6ccccc6n5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cnc6ccccc6n5)cc34)ccc21,-12.9,0.3909,66.1,3.4467,431.499,4.5389,83.56,0.4394,2,4,3,33,5,0.1852,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cnc6ccccc6n5)cc34)ccc21,6,ARG95;ILE191;PHE203;LEU245;LEU246;TYR249,9,3,4,1,1,0,1,1,1,1.62,1.0,1.0,1.0,23.6418,15.5997,3.1316,-5.1906,52.5111,98.5265,-5.2601,0.8769,0.9272,0.1893,0.9549,0.5911,0.7028,structures/63_SAMT_II2608242113216051116288a_complex.pdb
63_SAMT_II2608242113216051130053a,147,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCC(=O)N5CCSCC5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCC(=O)N5CCSCC5)cc34)ccc21,-12.9,0.3909,68.3,3.6229,461.591,3.3823,90.12,0.542,3,5,5,33,3,0.4,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCC(=O)N5CCSCC5)cc34)ccc21,5,GLY172;ILE191;PHE203;LEU246;TYR249,5,2,2,1,0,0,1,1,0,1.01,1.0,1.0,1.0,25.2848,14.9489,2.0621,-4.5847,58.2097,86.2914,-5.5221,0.8605,0.7022,0.1754,0.8258,0.7955,0.8193,structures/63_SAMT_II2608242113216051130053a_complex.pdb
63_SAMT_II2608242113216051131798a,148,1,7-azaindole,Cc1n[nH]c(=O)nc1NCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,Cc1n[nH]c(=O)nc1NCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,-12.9,0.4031,78.4,3.6558,427.468,2.4037,128.45,0.3959,4,6,4,32,4,0.2609,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CNc5cn[nH]c(=O)n5)cc34)ccc21,6,ARG95;ILE191;ASP202;PHE203;LEU246;TYR249,9,4,3,1,1,0,1,1,1,0.51,1.0,1.0,1.0,10.0993,-2.9668,1.288,-4.8996,40.6576,87.9095,-5.826,0.4212,0.3458,0.0134,0.9699,0.3125,0.511,structures/63_SAMT_II2608242113216051131798a_complex.pdb
63_SAMT_II260824211321605122973a,149,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccc6c(c5)CCCC6)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccc6c(c5)CCCC6)cc34)ccc21,-12.9,0.3909,67.4,3.3749,433.555,5.4745,57.78,0.4498,2,2,3,33,4,0.3103,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccc6c(c5)CCCC6)cc34)ccc21,6,ARG95;ILE191;PHE203;LEU245;LEU246;TYR249,7,1,4,1,1,0,1,1,1,1.87,1.0,1.0,0.78,35.8876,19.7399,3.8453,-5.6623,68.1511,101.8451,-5.1433,0.9291,0.9444,0.517,0.7714,0.6662,0.8487,structures/63_SAMT_II260824211321605122973a_complex.pdb
63_SAMT_II260824211321605123386a,150,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH+]5CCCC5CC5CCCC5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH+]5CCC[C@@H]5CC5CCCC5)cc34)ccc21,-12.9,0.3909,60.5,4.9683,441.599,4.264,62.22,0.5664,3,2,4,33,3,0.5,1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH+]5CCCC5CC5CCCC5)cc34)ccc21,5,ILE191;ASP202;PHE203;LEU246;TYR249,6,3,3,0,0,0,1,0,0,4.35,1.0,1.0,0.33,18.4424,-5.1468,2.4337,-4.8576,78.4912,93.2034,-5.6,0.9521,0.6634,0.4056,0.0207,0.3666,0.1685,structures/63_SAMT_II260824211321605123386a_complex.pdb
63_SAMT_II260824211321605126277a,151,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(-c5cc(=O)n6nccc6[nH]5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(-c5cc(=O)n6nccc6[nH]5)cc34)ccc21,-12.9,0.4031,74.0,3.8391,422.448,3.0079,107.94,0.4064,3,4,2,32,5,0.1667,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(-c5cc(=O)n6nccc6[nH]5)cc34)ccc21,5,ARG95;GLY172;ILE191;LEU246;TYR249,8,4,3,1,0,0,0,1,0,1.12,1.0,1.0,1.0,6.1137,0.0075,2.1482,-5.6936,87.5724,94.2688,-5.4902,0.6853,0.5393,0.086,0.9791,0.5978,0.4159,structures/63_SAMT_II260824211321605126277a_complex.pdb
63_SAMT_II260824211321605136130a,152,1,7-azaindole,Cc1ccc(CC(C)[NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)s1,Cc1ccc(C[C@@H](C)[NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)s1,-12.9,0.4031,67.4,4.4938,443.596,4.2009,74.39,0.4324,3,3,5,32,4,0.3077,1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]CCc5cccs5)cc34)ccc21,6,GLY172;ILE191;PHE203;LEU245;LEU246;TYR249,9,4,4,1,0,0,1,1,0,1.34,1.0,1.0,1.0,16.2784,-0.1349,2.4637,-4.6796,68.3815,94.4684,-5.5212,0.9615,0.9206,0.7105,0.4025,0.6207,0.4105,structures/63_SAMT_II260824211321605136130a_complex.pdb
63_SAMT_II260824211321605142147a,153,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5cccc(F)c5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5cccc(F)c5)cc34)ccc21,-12.9,0.4031,67.8,3.3588,426.495,4.7986,69.81,0.4294,3,3,5,32,4,0.2308,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccccc5)cc34)ccc21,6,ARG95;ILE191;PHE203;LEU245;LEU246;TYR249,8,2,4,1,1,0,1,1,1,1.59,1.0,1.0,1.0,24.656,16.8267,3.5826,-5.7331,83.7373,100.9029,-5.1147,0.9689,0.9708,0.8941,0.8553,0.82,0.8289,structures/63_SAMT_II260824211321605142147a_complex.pdb
63_SAMT_II260824211321605150447a,154,1,7-azaindole,O=C(CCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1cccc(F)c1,O=C(CCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1cccc(F)c1,-12.9,0.3909,80.6,3.326,439.49,4.9595,74.85,0.4318,2,3,5,33,4,0.2222,0,O=C(CCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccccc1,8,ILE96;PRO177;PHE178;ILE191;ASP202;PHE203;LEU246;TYR249,9,2,6,1,0,0,1,1,0,0.23,1.0,1.0,1.0,25.3502,21.7254,3.4083,-5.728,62.4064,100.5392,-4.9678,0.9105,0.9401,0.4672,0.8777,0.5579,0.8361,structures/63_SAMT_II260824211321605150447a_complex.pdb
63_SAMT_II260824211321605155656a,155,1,7-azaindole,O=C([O-])c1cc(Br)cc(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1,O=C([O-])c1cc(Br)cc(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1,-12.9,0.3909,74.1,3.9264,502.348,3.1167,110.8,0.4458,2,5,4,33,4,0.2,-1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccccn5)cc34)ccc21,6,ARG95;PHE175;ILE191;PHE203;LEU246;TYR249,8,1,4,1,1,0,1,1,1,1.04,1.0,1.0,1.0,-4.8001,-5.2199,1.5749,-4.9312,81.6902,95.2465,-5.2289,0.3567,0.2813,0.0222,0.9882,0.3739,0.4509,structures/63_SAMT_II260824211321605155656a_complex.pdb
63_SAMT_II260824211321605157596a,156,1,7-azaindole,COCc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ccc1[O-],COCc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ccc1[O-],-12.9,0.3909,75.1,3.8703,440.479,4.0172,99.3,0.4884,2,5,5,33,4,0.2308,-1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ccccc5)cc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,6,1,4,0,1,0,0,0,1,1.42,1.0,1.0,1.0,17.7885,19.9368,2.8846,-5.0966,61.1549,95.766,-4.9801,0.8041,0.7207,0.1241,0.939,0.724,0.629,structures/63_SAMT_II260824211321605157596a_complex.pdb
63_SAMT_II260824211321605159146a,157,1,7-azaindole,Cc1cnc(C)c(NCc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1,Cc1cnc(C)c(NCc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1,-12.9,0.4031,79.7,3.5593,424.508,4.0238,95.59,0.4598,3,5,4,32,4,0.28,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CNc5cnccn5)cc34)ccc21,6,ARG95;ILE191;ASP202;PHE203;LEU246;TYR249,9,4,3,1,1,0,1,1,1,0.3,1.0,1.0,1.0,26.4133,10.9413,2.625,-4.7068,50.2287,92.3067,-5.4778,0.9088,0.9102,0.1706,0.9317,0.7469,0.7029,structures/63_SAMT_II260824211321605159146a_complex.pdb
63_SAMT_II260824211321605159762a,158,1,7-azaindole,NC(=O)c1nc(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)cnc1N,NC(=O)c1nc(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)cnc1N,-12.9,0.3909,64.7,3.698,439.479,2.0668,152.67,0.3818,4,6,4,33,4,0.2083,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cnccn5)cc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,8,4,3,0,1,0,1,0,1,2.22,1.0,1.0,0.89,19.0924,6.1672,2.1626,-5.0163,48.5673,89.5846,-5.5734,0.6885,0.5656,0.0387,0.9736,0.7388,0.5125,structures/63_SAMT_II260824211321605159762a_complex.pdb
63_SAMT_II260824211321605163381a,159,1,7-azaindole,O=C(Cc1cnccn1)NCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,O=C(Cc1cnccn1)NCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,-12.9,0.3909,66.4,3.4829,438.491,2.6538,112.66,0.4435,3,5,5,33,4,0.24,0,O=C(Cc1cnccn1)NCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,5,ILE191;PHE203;LEU245;LEU246;TYR249,5,1,4,0,0,0,1,0,0,1.93,1.0,1.0,0.89,14.7921,-0.5867,1.4042,-3.9916,31.675,76.5622,-5.7767,0.6856,0.911,0.048,0.9506,0.2252,0.608,structures/63_SAMT_II260824211321605163381a_complex.pdb
63_SAMT_II260824211321605189047a,160,1,7-azaindole,Cc1[nH]c(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c(Br)c1Br,Cc1[nH]c(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c(Br)c1Br,-12.9,0.4031,82.7,3.8953,555.274,5.7785,85.6,0.2578,4,3,4,32,4,0.25,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccc[nH]5)cc34)ccc21,7,ARG95;GLY172;ILE191;PHE203;SER244;LEU246;TYR249,11,5,3,1,1,1,1,1,1,0.41,1.0,1.0,1.0,37.9303,13.3909,3.6899,-5.8392,116.6749,100.6008,-5.253,0.9257,0.9765,0.7717,0.8718,0.6384,0.7353,structures/63_SAMT_II260824211321605189047a_complex.pdb
63_SAMT_II260824211321605190297a,161,1,7-azaindole,COc1cccnc1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,COc1cccnc1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,-12.9,0.4031,78.0,3.5281,425.492,4.0206,91.93,0.4492,3,5,5,32,4,0.24,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccccn5)cc34)ccc21,7,ARG95;PHE175;ILE191;PHE203;SER244;LEU246;TYR249,9,3,4,1,1,0,1,1,1,0.47,1.0,1.0,1.0,20.9096,16.0881,2.6271,-4.9804,65.774,94.2489,-5.3549,0.9295,0.9321,0.3587,0.9206,0.8166,0.7004,structures/63_SAMT_II260824211321605190297a_complex.pdb
63_SAMT_II2608242113216051101169a,162,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccc(Br)o5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccc(Br)o5)cc34)ccc21,-12.8,0.4267,80.7,3.5707,463.335,4.9725,82.95,0.3992,3,4,4,30,4,0.2174,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccco5)cc34)ccc21,7,ARG95;GLY172;ILE191;PHE203;SER244;LEU246;TYR249,9,4,3,1,1,0,1,1,1,0.67,1.0,1.0,1.0,16.6935,9.3229,3.3733,-5.3953,109.6403,98.017,-5.1524,0.9346,0.9617,0.7917,0.8939,0.8248,0.7852,structures/63_SAMT_II2608242113216051101169a_complex.pdb
63_SAMT_II2608242113216051117500a,163,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C5C[NH+]5Cc5ccccc5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([C@H]5C[NH+]5Cc5ccccc5)cc34)ccc21,-12.8,0.4,68.4,4.698,421.524,3.1447,62.22,0.4435,3,2,4,32,4,0.2593,1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C5C[NH+]5Cc5ccccc5)cc34)ccc21,6,ILE191;PHE203;LEU245;LEU246;TYR249;PRO278,9,2,5,1,1,0,1,1,0,2.12,1.0,1.0,0.78,30.1006,9.8554,2.8116,-4.9037,47.648,94.8488,-5.4189,0.942,0.6251,0.3519,0.0102,0.4638,0.0628,structures/63_SAMT_II2608242113216051117500a_complex.pdb
63_SAMT_II260824211321605115848a,164,1,7-azaindole,[NH3+]C1CC[NH+](CCOc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)C1,[NH3+][C@H]1CC[NH+](CCOc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)C1,-12.8,0.4129,79.0,5.3796,419.529,0.2828,99.09,0.4782,4,3,5,31,3,0.4167,2,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCC[NH+]5CCCC5)cc34)ccc21,7,ARG95;PHE175;ILE191;PHE203;SER244;LEU246;TYR249,9,3,4,1,1,0,1,1,1,0.52,1.0,1.0,1.0,2.8092,-8.4546,0.4691,-3.1611,51.7472,63.7654,-5.7273,0.8274,0.4013,0.0193,0.0004,0.3617,0.0148,structures/63_SAMT_II260824211321605115848a_complex.pdb
63_SAMT_II260824211321605123255a,165,1,7-azaindole,C[NH+]1CCC([NH+](C)CCc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)CC1,C[NH+]1CCC([NH+](C)CCc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)CC1,-12.8,0.3879,63.9,5.2533,445.611,0.7392,66.66,0.4681,4,2,5,33,3,0.4815,2,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CC[NH2+]C5CC[NH2+]CC5)cc34)ccc21,5,ILE191;PHE203;LEU245;LEU246;TYR249,6,2,4,0,0,0,1,0,0,2.24,1.0,1.0,0.78,-6.8913,-14.2814,-1.8135,-2.1202,51.1308,22.2902,-6.5241,0.6823,0.0775,0.0202,0.0018,0.2366,0.0179,structures/63_SAMT_II260824211321605123255a_complex.pdb
63_SAMT_II260824211321605131212a,166,1,7-azaindole,CCC(=O)C(c1ccccc1)c1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,CCC(=O)[C@H](c1ccccc1)c1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,-12.8,0.3879,77.5,3.8984,435.527,5.1159,74.85,0.4571,2,3,5,33,4,0.25,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccccc5)cc34)ccc21,8,ILE191;VAL192;PHE203;LEU204;LEU246;LEU247;TYR249;PRO251,9,2,6,1,0,0,1,1,0,4.09,1.0,1.0,0.33,20.9185,3.7485,3.5363,-5.7518,71.258,99.6874,-4.9958,0.8319,0.847,0.2501,0.8344,0.5259,0.6935,structures/63_SAMT_II260824211321605131212a_complex.pdb
63_SAMT_II260824211321605141804a,167,1,7-azaindole,CC1CC(O)C([NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)C(O)C1,C[C@H]1C[C@@H](O)[C@H]([NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)[C@H](O)C1,-12.8,0.4,76.1,4.9262,433.532,1.7201,114.85,0.4326,5,4,3,32,3,0.44,1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]C5CCCCC5)cc34)ccc21,7,ARG95;GLY172;ILE191;PHE203;LEU245;LEU246;TYR249,10,4,4,1,1,0,1,1,1,0.82,1.0,1.0,1.0,8.656,-9.9919,1.1844,-3.9847,49.0986,78.2904,-6.1001,0.7228,0.2274,0.0908,0.0092,0.2438,0.0416,structures/63_SAMT_II260824211321605141804a_complex.pdb
63_SAMT_II260824211321605143881a,168,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCc5cc(Cl)ccc5Cl)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCc5cc(Cl)ccc5Cl)cc34)ccc21,-12.8,0.4,79.8,3.4394,464.352,5.8907,67.01,0.3959,2,3,4,32,4,0.2,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCc5ccccc5)cc34)ccc21,6,ARG95;PHE175;ILE191;PHE203;LEU246;TYR249,8,2,4,1,1,0,1,1,1,0.66,1.0,1.0,1.0,29.4455,15.1614,3.8946,-6.1047,131.24,100.3285,-5.0076,0.9008,0.9002,0.6027,0.8886,0.5924,0.7899,structures/63_SAMT_II260824211321605143881a_complex.pdb
63_SAMT_II260824211321605146745a,169,1,7-azaindole,CC(C)(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccccc1,CC(C)(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccccc1,-12.8,0.3879,67.8,3.4776,436.559,5.3946,69.81,0.3926,3,3,5,33,4,0.2857,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccccc5)cc34)ccc21,7,ARG95;ILE191;PHE203;SER244;LEU245;LEU246;TYR249,8,3,4,0,1,0,1,0,1,1.29,1.0,1.0,1.0,35.294,17.1,3.7356,-5.7161,80.6029,101.7579,-5.1759,0.9677,0.9498,0.8592,0.809,0.5781,0.7055,structures/63_SAMT_II260824211321605146745a_complex.pdb
63_SAMT_II260824211321605157365a,170,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cccc(F)c5Cl)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cccc(F)c5Cl)cc34)ccc21,-12.8,0.4,74.0,3.4884,446.913,5.4095,69.81,0.3923,3,3,4,32,4,0.2,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccccc5)cc34)ccc21,7,ARG95;GLY172;PHE175;ILE191;PHE203;LEU246;TYR249,8,2,4,1,1,0,1,1,1,0.93,1.0,1.0,1.0,28.427,18.176,3.68,-5.74,96.4853,99.9384,-5.1004,0.951,0.9444,0.7657,0.8924,0.7857,0.7907,structures/63_SAMT_II260824211321605157365a_complex.pdb
63_SAMT_II260824211321605166496a,171,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C[NH2+]Cc5nccs5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C[NH2+]Cc5nccs5)cc34)ccc21,-12.8,0.4267,81.3,4.1341,416.53,2.725,87.28,0.4675,3,4,5,30,4,0.2609,1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C[NH2+]Cc5nccs5)cc34)ccc21,7,ARG95;GLY172;ILE191;ASP202;PHE203;LEU246;TYR249,9,5,3,1,0,0,1,1,0,0.7,1.0,1.0,1.0,15.3005,7.9005,1.3505,-3.9398,28.1531,80.3228,-5.6253,0.9047,0.8645,0.2026,0.118,0.6154,0.1837,structures/63_SAMT_II260824211321605166496a_complex.pdb
63_SAMT_II260824211321605168603a,172,1,7-azaindole,CNC(=O)CC(=O)Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,CNC(=O)CC(=O)Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,-12.8,0.4267,80.3,3.5299,403.442,2.0795,115.98,0.4992,4,4,4,30,3,0.2727,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]ccc34)ccc21,7,GLY172;ILE191;ASP202;PHE203;SER244;LEU246;TYR249,8,4,3,1,0,0,1,1,0,0.54,1.0,1.0,1.0,0.4661,-2.3892,1.2317,-4.4687,54.9325,82.024,-5.5764,0.6433,0.4458,0.071,0.9292,0.7297,0.6366,structures/63_SAMT_II260824211321605168603a_complex.pdb
63_SAMT_II260824211321605169319a,173,1,7-azaindole,[NH3+]C1(c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)Cc2ccc(Cl)cc2C1,[NH3+][C@@]1(c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)Cc2ccc(Cl)cc2C1,-12.8,0.3879,69.2,4.4184,455.969,3.8943,85.42,0.428,3,2,2,33,4,0.2593,1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C5Cc6ccccc6C5)cc34)ccc21,8,ARG95;GLY172;ILE191;PHE203;SER244;LEU245;LEU246;TYR249,10,4,4,1,1,0,1,1,1,1.32,1.0,1.0,0.89,12.3746,-7.6353,3.1956,-4.9455,100.2496,96.6063,-5.2606,0.9219,0.6651,0.5135,0.2154,0.4181,0.4522,structures/63_SAMT_II260824211321605169319a_complex.pdb
63_SAMT_II260824211321605195226a,174,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CC5C[NH+](C6CC6)CC[NH2+]5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C[C@@H]5C[NH+](C6CC6)CC[NH2+]5)cc34)ccc21,-12.8,0.4,79.5,5.4813,429.568,0.5403,78.83,0.4886,4,2,4,32,3,0.4615,2,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CC5C[NH+](C6CC6)CC[NH2+]5)cc34)ccc21,6,PHE175;PRO177;ILE191;PHE203;LEU246;TYR249,8,2,5,1,0,0,1,1,0,0.71,1.0,1.0,1.0,4.2405,-10.3512,0.2095,-3.4509,37.4038,59.8449,-6.0669,0.8963,0.3576,0.0436,0.0002,0.1872,0.0133,structures/63_SAMT_II260824211321605195226a_complex.pdb
63_SAMT_II260824211321605102764a,175,1,7-azaindole,CC([NH2+]c1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1cc2n(n1)CCC2,C[C@@H]([NH2+]c1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1cc2n(n1)CCC2,-12.7,0.3848,69.1,4.7305,439.543,3.1037,92.21,0.4563,3,3,4,33,4,0.3462,1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]Cc5cc6n(n5)CCC6)cc34)ccc21,6,ARG95;ILE191;PHE203;LEU245;LEU246;TYR249,8,2,4,1,1,0,1,1,1,1.68,1.0,1.0,1.0,11.349,-7.9533,1.5843,-4.0931,58.8354,82.8829,-5.8048,0.871,0.5463,0.1824,0.2115,0.4769,0.2689,structures/63_SAMT_II260824211321605102764a_complex.pdb
63_SAMT_II2608242113216051101417a,176,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cc([O-])c([O-])c(Br)c5Br)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cc([O-])c([O-])c(Br)c5Br)cc34)ccc21,-12.7,0.3848,73.9,4.2115,567.237,4.2679,103.9,0.3863,2,4,3,33,4,0.2,-2,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccccc5)cc34)ccc21,8,ARG95;GLY172;CYS174;ILE191;ASP202;PHE203;LEU246;TYR249,9,2,3,1,1,2,1,1,1,0.97,1.0,1.0,0.89,23.5497,15.0466,2.9037,-5.3748,66.2531,98.1855,-5.03,0.6093,0.871,0.1771,0.9466,0.4834,0.5054,structures/63_SAMT_II2608242113216051101417a_complex.pdb
63_SAMT_II2608242113216051102216a,177,1,7-azaindole,COc1nc(Cl)c(C)c(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1,COc1nc(Cl)c(C)c(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1,-12.7,0.3848,73.5,3.7168,460.925,4.5089,104.82,0.3869,3,6,4,33,4,0.25,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5ccncn5)cc34)ccc21,7,ARG95;GLY172;ILE191;ASP202;PHE203;LEU246;TYR249,10,5,3,1,1,0,1,1,1,1.09,1.0,1.0,1.0,17.8883,2.2154,3.2863,-5.4884,106.2612,97.0804,-5.1369,0.9174,0.9525,0.2099,0.9851,0.716,0.5365,structures/63_SAMT_II2608242113216051102216a_complex.pdb
63_SAMT_II2608242113216051118588a,178,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccc(C(F)F)cc5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccc(C(F)F)cc5)cc34)ccc21,-12.7,0.3848,70.9,3.4839,444.485,5.5546,69.81,0.3778,3,3,5,33,4,0.2308,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccccc5)cc34)ccc21,7,ARG95;GLY172;PHE175;ILE191;PHE203;LEU246;TYR249,8,2,4,1,1,0,1,1,1,0.94,1.0,1.0,1.0,23.4498,10.7496,3.5653,-5.6756,95.2828,100.1505,-5.2428,0.9638,0.9418,0.7414,0.881,0.8091,0.7516,structures/63_SAMT_II2608242113216051118588a_complex.pdb
63_SAMT_II2608242113216051119657a,179,1,7-azaindole,O=C(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccsc1,O=C(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccsc1,-12.7,0.4097,71.9,3.6185,428.517,4.3612,86.88,0.4123,3,5,5,31,4,0.2083,0,O=C(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccsc1,5,ILE191;PHE203;SER244;LEU246;TYR249,6,2,3,1,0,0,1,1,0,1.1,1.0,1.0,1.0,23.5641,21.052,2.7074,-5.321,67.4455,97.8381,-5.3109,0.9293,0.9385,0.6531,0.9126,0.804,0.732,structures/63_SAMT_II2608242113216051119657a_complex.pdb
63_SAMT_II2608242113216051124517a,180,1,7-azaindole,C=Cc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ccc1F,C=Cc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ccc1F,-12.7,0.3969,79.0,3.6133,425.463,5.5793,67.01,0.4486,2,3,4,32,4,0.1538,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ccccc5)cc34)ccc21,7,ARG95;PHE175;PRO177;ILE191;PHE203;LEU246;TYR249,9,2,5,1,1,0,1,1,1,0.58,1.0,1.0,1.0,24.5296,18.9717,3.8505,-6.3444,87.7378,102.1975,-4.7654,0.8031,0.8191,0.2731,0.9168,0.6779,0.6604,structures/63_SAMT_II2608242113216051124517a_complex.pdb
63_SAMT_II2608242113216051133338a,181,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5cncc(C#CCO)c5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5cncc(C#CCO)c5)cc34)ccc21,-12.7,0.3848,65.4,3.7612,436.471,3.536,100.13,0.4268,3,5,3,33,4,0.1923,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5cccnc5)cc34)ccc21,6,ARG95;ILE191;PHE203;LEU245;LEU246;TYR249,7,1,4,1,1,0,1,1,1,1.46,1.0,1.0,1.0,2.059,-1.3314,2.59,-5.2595,88.013,97.2624,-5.1338,0.7736,0.9096,0.1705,0.9518,0.3446,0.3336,structures/63_SAMT_II2608242113216051133338a_complex.pdb
63_SAMT_II2608242113216051134098a,182,1,7-azaindole,NC(=O)Cc1cccc(-c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c1F,NC(=O)Cc1cccc(-c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c1F,-12.7,0.3848,71.1,3.4582,440.478,3.8388,100.87,0.4494,3,3,4,33,4,0.1923,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(-c5ccccc5)cc34)ccc21,5,ILE191;PHE203;LEU246;LEU247;TYR249,6,1,5,0,0,0,0,0,0,4.04,1.0,1.0,0.33,10.0741,0.6306,2.603,-5.1823,65.311,94.1791,-5.202,0.8124,0.611,0.1455,0.9063,0.7091,0.6709,structures/63_SAMT_II2608242113216051134098a_complex.pdb
63_SAMT_II260824211321605133442a,183,1,7-azaindole,CCc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ccn1,CCc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ccn1,-12.7,0.4097,76.9,3.5548,410.477,4.7546,79.9,0.5086,2,4,4,31,4,0.24,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ccncc5)cc34)ccc21,7,ARG95;PHE175;ILE191;PHE203;LEU245;LEU246;TYR249,9,2,5,1,1,0,1,1,1,1.19,1.0,1.0,1.0,17.3223,17.8917,3.1197,-5.276,66.8233,97.7984,-4.9996,0.8405,0.8196,0.1044,0.9548,0.6512,0.686,structures/63_SAMT_II260824211321605133442a_complex.pdb
63_SAMT_II260824211321605148687a,184,1,7-azaindole,Cc1nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ncc1F,Cc1nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ncc1F,-12.7,0.4097,79.6,3.733,415.428,4.0347,92.79,0.527,2,5,3,31,4,0.2174,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncccn5)cc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,8,3,3,1,1,0,1,1,1,0.74,1.0,1.0,1.0,14.8525,10.5038,2.9434,-5.2579,60.2006,96.4502,-4.9185,0.7965,0.7844,0.0457,0.9824,0.7426,0.7467,structures/63_SAMT_II260824211321605148687a_complex.pdb
63_SAMT_II260824211321605164964a,185,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cccc6occc56)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cccc6occc56)cc34)ccc21,-12.7,0.3969,71.9,3.4579,419.484,5.3419,70.92,0.4146,2,3,3,32,5,0.1852,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cccc6occc56)cc34)ccc21,6,ARG95;ILE191;PHE203;LEU245;LEU246;TYR249,8,2,4,1,1,0,1,1,1,1.37,1.0,1.0,1.0,16.2317,7.6813,3.6136,-5.763,91.3717,101.0382,-5.0061,0.9214,0.9441,0.5724,0.8765,0.6948,0.796,structures/63_SAMT_II260824211321605164964a_complex.pdb
63_SAMT_II260824211321605175488a,186,1,7-azaindole,O=C(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccco1,O=C(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccco1,-12.7,0.4097,79.1,3.5766,412.449,3.8927,100.02,0.4319,3,5,5,31,4,0.2083,0,O=C(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccco1,8,ARG95;ILE96;PHE175;PRO177;ILE191;PHE203;LEU246;TYR249,9,1,6,1,1,0,1,1,1,0.66,1.0,1.0,1.0,13.8415,10.4027,2.493,-5.1569,68.0581,95.5374,-5.2744,0.8993,0.8365,0.3853,0.9316,0.7889,0.7405,structures/63_SAMT_II260824211321605175488a_complex.pdb
63_SAMT_II260824211321605184632a,187,1,7-azaindole,COc1cccc(F)c1Oc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,COc1cccc(F)c1Oc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1,-12.7,0.3969,73.0,3.4756,429.451,4.9449,76.24,0.4816,2,4,4,32,4,0.2,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ccccc5)cc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,6,1,3,1,1,0,1,1,1,1.1,1.0,1.0,1.0,21.1585,16.4499,3.4977,-5.8317,74.6084,99.6076,-4.7444,0.8584,0.8174,0.1777,0.9384,0.668,0.7505,structures/63_SAMT_II260824211321605184632a_complex.pdb
63_SAMT_II260824211321605195517a,188,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5nnc(C6CCOC6)o5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5nnc([C@@H]6CCOC6)o5)cc34)ccc21,-12.7,0.3848,67.5,4.1649,441.491,3.4826,105.93,0.5023,2,6,4,33,4,0.36,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5nnc(C6CCOC6)o5)cc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,6,1,3,1,1,0,1,1,1,1.27,1.0,1.0,1.0,5.1251,-5.2035,2.0268,-4.6162,42.7678,89.9294,-5.3517,0.6392,0.6764,0.0304,0.929,0.6896,0.7572,structures/63_SAMT_II260824211321605195517a_complex.pdb
63_SAMT_II260824211321605197826a,189,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5n[nH]c(-c6cccs6)n5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5n[nH]c(-c6cccs6)n5)cc34)ccc21,-12.7,0.3848,67.8,3.7106,452.543,4.4423,99.35,0.3753,3,5,4,33,5,0.2,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5n[nH]c(-c6cccs6)n5)cc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,7,2,3,1,1,0,1,1,1,1.18,1.0,1.0,1.0,17.0104,6.8379,2.5374,-5.1561,59.3994,96.9856,-5.5445,0.9089,0.9634,0.3659,0.9383,0.6051,0.579,structures/63_SAMT_II260824211321605197826a_complex.pdb
63_SAMT_II260824211321605101073a,190,1,7-azaindole,Cc1csc(S(=O)(=O)Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c1,Cc1csc(S(=O)(=O)Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c1,-12.6,0.3937,78.9,3.6574,464.572,4.1756,103.95,0.4215,3,5,4,32,4,0.2174,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NS(=O)(=O)c5cccs5)cc34)ccc21,5,PHE178;ILE191;PHE203;LEU246;TYR249,7,2,4,1,0,0,1,1,0,0.73,1.0,1.0,1.0,19.6607,9.4928,1.7877,-5.0244,88.7039,98.5302,-5.5636,0.8787,0.9713,0.5093,0.9448,0.424,0.5367,structures/63_SAMT_II260824211321605101073a_complex.pdb
63_SAMT_II260824211321605102101a,191,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCC5Cc6ccccc6C5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCC5Cc6ccccc6C5)cc34)ccc21,-12.6,0.3818,58.8,3.426,433.555,5.3525,57.78,0.4556,2,2,4,33,4,0.3103,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCC5Cc6ccccc6C5)cc34)ccc21,6,ILE191;VAL192;ASP202;PHE203;LEU246;TYR249,7,3,4,0,0,0,1,0,0,4.95,1.0,1.0,0.22,31.2592,15.2023,3.8223,-5.6348,66.1658,101.9588,-5.1448,0.9524,0.951,0.7274,0.7975,0.7043,0.897,structures/63_SAMT_II260824211321605102101a_complex.pdb
63_SAMT_II260824211321605103564a,192,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cnc6ccnn6c5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cnc6ccnn6c5)cc34)ccc21,-12.6,0.3818,69.5,3.7144,435.491,3.6597,100.0,0.4001,3,5,4,33,5,0.2,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cnc6ccnn6c5)cc34)ccc21,7,ARG95;PHE175;ILE191;ASP202;PHE203;LEU246;TYR249,9,3,4,1,1,0,1,1,1,1.16,1.0,1.0,1.0,16.7609,6.1124,2.4188,-4.7234,81.3468,91.2182,-5.6576,0.8249,0.8135,0.0978,0.9799,0.5047,0.5253,structures/63_SAMT_II260824211321605103564a_complex.pdb
63_SAMT_II260824211321605127628a,193,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccc6c(n5)OCCN6)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccc6c(n5)OCCN6)cc34)ccc21,-12.6,0.3818,70.1,3.8215,437.503,3.795,91.93,0.4536,3,5,3,33,4,0.2692,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccc6c(n5)OCCN6)cc34)ccc21,7,ARG95;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249,9,3,4,1,1,0,1,1,1,1.23,1.0,1.0,1.0,17.772,12.2911,2.7572,-5.1284,56.1866,95.786,-5.2728,0.8684,0.9269,0.193,0.9156,0.5542,0.7418,structures/63_SAMT_II260824211321605127628a_complex.pdb
63_SAMT_II260824211321605155978b,194,1,7-azaindole,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5noc(-c6ccco6)n5)cc34)ccc21,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5noc(-c6ccco6)n5)cc34)ccc21,-12.6,0.3818,67.3,3.6077,437.459,4.2387,109.84,0.4352,2,6,4,33,5,0.2,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5noc(-c6ccco6)n5)cc34)ccc21,5,ARG95;ILE191;PHE203;LEU246;TYR249,6,1,3,1,1,0,1,1,1,1.25,1.0,1.0,0.89,18.6666,8.9122,3.0248,-5.5412,53.7315,99.5325,-5.1103,0.8699,0.9595,0.2078,0.964,0.7058,0.7545,structures/63_SAMT_II260824211321605155978b_complex.pdb
63_SAMT_II260824211321605159456b,195,1,7-azaindole,Cc1n[nH]c(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1,Cc1n[nH]c(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1,-12.6,0.4345,74.1,3.8433,385.431,3.175,111.38,0.4328,4,5,3,29,4,0.2381,0,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5ncn[nH]5)cc34)ccc21,7,ARG95;ILE191;PHE203;SER244;LEU245;LEU246;TYR249,9,4,4,1,0,0,1,1,0,0.97,1.0,1.0,1.0,-2.0605,-10.0277,1.4656,-4.7067,72.702,88.445,-5.8301,0.7259,0.5122,0.0941,0.9443,0.7206,0.384,structures/63_SAMT_II260824211321605159456b_complex.pdb
63_SAMT_II260824211321605189351a,196,1,7-azaindole,CC(=O)N1CCCC([NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)C1,CC(=O)N1CCC[C@H]([NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)C1,-12.6,0.3937,74.2,4.5212,430.532,2.2107,94.7,0.5946,3,3,3,32,3,0.4,1,O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]C5CCCNC5)cc34)ccc21,6,ARG95;ILE191;PHE203;LEU245;LEU246;TYR249,9,3,4,1,1,0,1,1,1,1.04,1.0,1.0,1.0,8.0689,-7.873,0.6735,-3.656,43.5988,68.5338,-5.8516,0.8292,0.4388,0.1275,0.1361,0.6556,0.3032,structures/63_SAMT_II260824211321605189351a_complex.pdb