compound_id string | smiles string | complex_file string | mol_weight float64 | clogp float64 | tpsa float64 | fsp3 float64 | h_bond_donors int64 | h_bond_acceptors int64 | rotatable_bonds int64 | ring_count int64 | num_heavy_atoms int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|
38_7SLZ_II260615162842915501400a | Nc1ccc2c(n1)CCC(c1ccc3c(c1)C([NH2+]C1CCOCC1)c1ccccc1O3)C2 | 38_7SLZ_II260615162842915501400a_complex.pdb | 428.56 | 3.87 | 74 | 0.37 | 2 | 4 | 3 | 6 | 32 |
38_7SLZ_II260615162842915505268c | C=Cc1c(C)nn(-c2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)c(=O)c1N | 38_7SLZ_II260615162842915505268c_complex.pdb | 431.52 | 2.7 | 96 | 0.28 | 2 | 6 | 4 | 5 | 32 |
38_7SLZ_II260615162842915508763c | [NH3+]C(Cc1ccccc1)Cc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915508763c_complex.pdb | 416.57 | 3.02 | 62.7 | 0.333 | 2 | 2 | 6 | 5 | 31 |
38_7SLZ_II2606151628429155100939a | CCCC[NH+](CC(N)=O)Cc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II2606151628429155100939a_complex.pdb | 425.57 | 1.29 | 82.6 | 0.48 | 3 | 3 | 9 | 4 | 31 |
38_7SLZ_II2606151628429155102385b | CCCC[NH2+]CC(O)Cc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II2606151628429155102385b_complex.pdb | 412.57 | 1.89 | 71.9 | 0.52 | 3 | 3 | 9 | 4 | 30 |
38_7SLZ_II2606151628429155104521c | Nc1ccnc(N)c1Cc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II2606151628429155104521c_complex.pdb | 403.51 | 2.77 | 100 | 0.292 | 3 | 5 | 4 | 5 | 30 |
38_7SLZ_II2606151628429155106429b | CCCNC(=[NH2+])CCNC(=O)c1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II2606151628429155106429b_complex.pdb | 438.57 | 0.9 | 101.8 | 0.44 | 4 | 3 | 8 | 4 | 32 |
38_7SLZ_II2606151628429155107411a | CC(O)(CCc1ccccc1)c1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II2606151628429155107411a_complex.pdb | 430.57 | 4.46 | 55.3 | 0.357 | 2 | 3 | 6 | 5 | 32 |
38_7SLZ_II260615162842915511156b | O=C1CCc2c(-c3ccc4c(c3)C([NH2+]C3CCOCC3)c3ccccc3O4)ccnc2N1 | 38_7SLZ_II260615162842915511156b_complex.pdb | 428.51 | 3.57 | 77.1 | 0.308 | 2 | 4 | 3 | 6 | 32 |
38_7SLZ_II2606151628429155115416c | O=c1ccc2c(-c3ccc4c(c3)C([NH2+]C3CCOCC3)c3ccccc3O4)cccc2[nH]1 | 38_7SLZ_II2606151628429155115416c_complex.pdb | 425.51 | 4.13 | 67.9 | 0.222 | 2 | 3 | 3 | 6 | 32 |
38_7SLZ_II2606151628429155116024b | Fc1cccc2c1C[NH+](Cc1ccc3c(c1)C([NH2+]C1CCOCC1)c1ccccc1O3)C2 | 38_7SLZ_II2606151628429155116024b_complex.pdb | 432.54 | 2.86 | 39.5 | 0.333 | 2 | 2 | 4 | 6 | 32 |
38_7SLZ_II2606151628429155121239b | CC1[NH2+]CC2(c3ccc4c(c3)C([NH2+]C3CCOCC3)c3ccccc3O4)CC12 | 38_7SLZ_II2606151628429155121239b_complex.pdb | 378.52 | 1.85 | 51.7 | 0.5 | 2 | 2 | 3 | 6 | 28 |
38_7SLZ_II2606151628429155122267a | c1ccc(NCCCNc2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)nc1 | 38_7SLZ_II2606151628429155122267a_complex.pdb | 431.56 | 3.93 | 72 | 0.346 | 3 | 5 | 8 | 5 | 32 |
38_7SLZ_II260615162842915513344c | O=c1ccc(CCc2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)c[nH]1 | 38_7SLZ_II260615162842915513344c_complex.pdb | 403.5 | 3.1 | 67.9 | 0.32 | 2 | 3 | 5 | 5 | 30 |
38_7SLZ_II260615162842915514039b | Nc1cccn(Cc2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)c1=O | 38_7SLZ_II260615162842915514039b_complex.pdb | 404.49 | 2.42 | 83.1 | 0.292 | 2 | 5 | 4 | 5 | 30 |
38_7SLZ_II260615162842915516519a | Nc1cnccc1NCCc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915516519a_complex.pdb | 417.53 | 3.26 | 86 | 0.32 | 3 | 5 | 6 | 5 | 31 |
38_7SLZ_II260615162842915516545c | OCC[NH2+]CCCCc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915516545c_complex.pdb | 398.55 | 1.5 | 71.9 | 0.5 | 3 | 3 | 9 | 4 | 29 |
38_7SLZ_II260615162842915521254a | Nc1nc(Cl)ncc1Cc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915521254a_complex.pdb | 423.92 | 3.24 | 86.9 | 0.304 | 2 | 5 | 4 | 5 | 30 |
38_7SLZ_II260615162842915521848b | NC(=[NH2+])c1ccc(Cc2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)cc1N | 38_7SLZ_II260615162842915521848b_complex.pdb | 430.55 | 1.26 | 112.7 | 0.269 | 4 | 3 | 5 | 5 | 32 |
38_7SLZ_II260615162842915527243b | O=c1[nH]c(Cl)ccc1Cc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915527243b_complex.pdb | 423.92 | 3.56 | 67.9 | 0.292 | 2 | 3 | 4 | 5 | 30 |
38_7SLZ_II260615162842915529507b | CC(C)[NH+]=C(N)NCc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915529507b_complex.pdb | 396.54 | 0.52 | 87.1 | 0.435 | 4 | 2 | 5 | 4 | 29 |
38_7SLZ_II260615162842915531367a | N=C(Cc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2)c1ccccc1N | 38_7SLZ_II260615162842915531367a_complex.pdb | 414.53 | 3.82 | 84.9 | 0.269 | 3 | 4 | 5 | 5 | 31 |
38_7SLZ_II260615162842915533775b | CC[NH+](Cc1ccccc1)Cc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915533775b_complex.pdb | 430.59 | 3.23 | 39.5 | 0.357 | 2 | 2 | 7 | 5 | 32 |
38_7SLZ_II260615162842915535018b | CCc1c(C)nn(-c2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)c(=O)c1N | 38_7SLZ_II260615162842915535018b_complex.pdb | 433.53 | 2.62 | 96 | 0.36 | 2 | 6 | 4 | 5 | 32 |
38_7SLZ_II260615162842915535018c | CCc1c(C)nn(-c2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)c(=O)c1N | 38_7SLZ_II260615162842915535018c_complex.pdb | 433.53 | 2.62 | 96 | 0.36 | 2 | 6 | 4 | 5 | 32 |
38_7SLZ_II260615162842915535626a | COCCc1nc(-c2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)n[nH]1 | 38_7SLZ_II260615162842915535626a_complex.pdb | 407.49 | 2.6 | 85.9 | 0.391 | 2 | 5 | 6 | 5 | 30 |
38_7SLZ_II260615162842915537113a | [NH3+]CC1(O)CCN(c2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)C1 | 38_7SLZ_II260615162842915537113a_complex.pdb | 397.52 | 0.81 | 86.2 | 0.478 | 3 | 4 | 4 | 5 | 29 |
38_7SLZ_II260615162842915539140a | CC(C)(C)C1CN(c2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)CC[NH2+]1 | 38_7SLZ_II260615162842915539140a_complex.pdb | 423.6 | 2.42 | 54.9 | 0.538 | 2 | 3 | 3 | 5 | 31 |
38_7SLZ_II260615162842915539140b | CC(C)(C)C1CN(c2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)CC[NH2+]1 | 38_7SLZ_II260615162842915539140b_complex.pdb | 423.6 | 2.42 | 54.9 | 0.538 | 2 | 3 | 3 | 5 | 31 |
38_7SLZ_II260615162842915539140c | CC(C)(C)C1CN(c2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)CC[NH2+]1 | 38_7SLZ_II260615162842915539140c_complex.pdb | 423.6 | 2.42 | 54.9 | 0.538 | 2 | 3 | 3 | 5 | 31 |
38_7SLZ_II260615162842915540776a | Cc1ccccc1C([NH3+])CCc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915540776a_complex.pdb | 430.59 | 3.85 | 62.7 | 0.357 | 2 | 2 | 6 | 5 | 32 |
38_7SLZ_II260615162842915544385a | Fc1cccc(NCCCc2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)c1 | 38_7SLZ_II260615162842915544385a_complex.pdb | 433.55 | 4.81 | 47.1 | 0.333 | 2 | 3 | 7 | 5 | 32 |
38_7SLZ_II260615162842915545624c | Nc1nc(Cc2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)c[nH]1 | 38_7SLZ_II260615162842915545624c_complex.pdb | 377.47 | 2.52 | 89.8 | 0.318 | 3 | 4 | 4 | 5 | 28 |
38_7SLZ_II260615162842915545971b | CC(NC(=O)C(N)=O)c1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915545971b_complex.pdb | 396.47 | 1.29 | 107.3 | 0.364 | 3 | 4 | 4 | 4 | 29 |
38_7SLZ_II260615162842915546168a | [NH3+]C(CC(=O)c1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2)Cc1ccsc1 | 38_7SLZ_II260615162842915546168a_complex.pdb | 450.6 | 3.11 | 79.8 | 0.346 | 2 | 4 | 7 | 5 | 32 |
38_7SLZ_II260615162842915546735b | NC(=[NH2+])c1ccc(-c2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)c(Br)c1 | 38_7SLZ_II260615162842915546735b_complex.pdb | 480.41 | 2.52 | 86.7 | 0.24 | 3 | 2 | 4 | 5 | 31 |
38_7SLZ_II260615162842915549594b | COC(=O)CC1CN(c2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)CC[NH2+]1 | 38_7SLZ_II260615162842915549594b_complex.pdb | 439.56 | 0.94 | 81.2 | 0.48 | 2 | 5 | 5 | 5 | 32 |
38_7SLZ_II260615162842915552004a | Fc1ccc2[nH]cc(Cc3ccc4c(c3)C([NH2+]C3CCOCC3)c3ccccc3O4)c2c1 | 38_7SLZ_II260615162842915552004a_complex.pdb | 429.52 | 4.84 | 50.9 | 0.259 | 2 | 2 | 4 | 6 | 32 |
38_7SLZ_II260615162842915554680a | CC(C)C([NH3+])C(=O)NCc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915554680a_complex.pdb | 411.55 | 1.51 | 91.8 | 0.458 | 3 | 3 | 6 | 4 | 30 |
38_7SLZ_II260615162842915563555a | Nc1ncc(Cc2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)c(N)c1Br | 38_7SLZ_II260615162842915563555a_complex.pdb | 482.4 | 3.54 | 100 | 0.292 | 3 | 5 | 4 | 5 | 31 |
38_7SLZ_II260615162842915565921c | Nc1cc(Cc2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)ccc1C[NH3+] | 38_7SLZ_II260615162842915565921c_complex.pdb | 417.55 | 2.54 | 88.7 | 0.308 | 3 | 3 | 5 | 5 | 31 |
38_7SLZ_II260615162842915567824a | NC(=O)C([NH2+]Cc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2)c1ccco1 | 38_7SLZ_II260615162842915567824a_complex.pdb | 435.52 | 1.51 | 107.9 | 0.32 | 3 | 4 | 7 | 5 | 32 |
38_7SLZ_II260615162842915568302a | OC(c1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2)c1c[nH]c2ccccc12 | 38_7SLZ_II260615162842915568302a_complex.pdb | 427.52 | 4.19 | 71.1 | 0.259 | 3 | 3 | 4 | 6 | 32 |
38_7SLZ_II260615162842915571056b | NC(=[NH2+])c1ccc(Cc2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)c(F)c1 | 38_7SLZ_II260615162842915571056b_complex.pdb | 433.53 | 1.82 | 86.7 | 0.269 | 3 | 2 | 5 | 5 | 32 |
38_7SLZ_II260615162842915571577b | Nc1ncc(Oc2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)c(N)n1 | 38_7SLZ_II260615162842915571577b_complex.pdb | 406.47 | 2.37 | 122.1 | 0.273 | 3 | 7 | 4 | 5 | 30 |
38_7SLZ_II260615162842915571989b | [O-]c1cccc(CC(O)Cc2ccc3c(c2)C([NH2+]C2CCOCC2)c2ccccc2O3)c1 | 38_7SLZ_II260615162842915571989b_complex.pdb | 431.53 | 2.84 | 78.4 | 0.333 | 2 | 4 | 6 | 5 | 32 |
38_7SLZ_II260615162842915572997a | CCC(C)([NH3+])C(=O)Nc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915572997a_complex.pdb | 397.52 | 1.97 | 91.8 | 0.435 | 3 | 3 | 5 | 4 | 29 |
38_7SLZ_II260615162842915573257a | O=c1[nH]cc([O-])nc1Cc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915573257a_complex.pdb | 405.45 | 1.37 | 103.9 | 0.304 | 2 | 5 | 4 | 5 | 30 |
38_7SLZ_II260615162842915579463b | [NH3+]CCCC([NH3+])Cc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915579463b_complex.pdb | 384.54 | 0.8 | 90.4 | 0.478 | 3 | 2 | 7 | 4 | 28 |
38_7SLZ_II260615162842915579955b | [NH3+]CC(O)(c1ccccc1)c1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915579955b_complex.pdb | 418.54 | 2.1 | 82.9 | 0.308 | 3 | 3 | 5 | 5 | 31 |
38_7SLZ_II260615162842915581228a | Nc1nc(Cl)ccc1Cc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915581228a_complex.pdb | 422.94 | 3.85 | 74 | 0.292 | 2 | 4 | 4 | 5 | 30 |
38_7SLZ_II260615162842915584651b | [NH3+]C(COCc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2)c1ccccc1 | 38_7SLZ_II260615162842915584651b_complex.pdb | 432.56 | 3.12 | 71.9 | 0.333 | 2 | 3 | 7 | 5 | 32 |
38_7SLZ_II260615162842915585102a | [O-]c1cccc2[nH]cc(Cc3ccc4c(c3)C([NH2+]C3CCOCC3)c3ccccc3O4)c12 | 38_7SLZ_II260615162842915585102a_complex.pdb | 426.52 | 3.77 | 73.9 | 0.259 | 2 | 3 | 4 | 6 | 32 |
38_7SLZ_II260615162842915589756a | CC(C)(C)CC([NH3+])CNc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915589756a_complex.pdb | 411.59 | 3.08 | 74.7 | 0.52 | 3 | 3 | 6 | 4 | 30 |
38_7SLZ_II260615162842915590102a | O=C(Cc1ccc(=O)[nH]c1)c1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2 | 38_7SLZ_II260615162842915590102a_complex.pdb | 417.49 | 2.74 | 85 | 0.28 | 2 | 4 | 5 | 5 | 31 |
38_7SLZ_II260615162842915599526a | [NH3+]C(Cc1ccc2c(c1)C([NH2+]C1CCOCC1)c1ccccc1O2)c1cccc(F)c1 | 38_7SLZ_II260615162842915599526a_complex.pdb | 420.53 | 3.29 | 62.7 | 0.308 | 2 | 2 | 5 | 5 | 31 |
38_7SLZ_II260615163106171727430c | C[C@H]1Cc2ccc(-c3ccc(C[NH+](C)C)o3)c(-c3ccnc(C(N)=O)c3)c2C[C@@H]1[NH3+] | 38_7SLZ_II260615163106171727430c_complex.pdb | 406.53 | 1.1 | 101.2 | 0.333 | 3 | 3 | 5 | 4 | 30 |
38_7SLZ_II260615163106171736972b | C[C@H]1Cc2ccc(Cc3ccc(CCC[NH3+])cc3)c(-c3ccnc(C(N)=O)c3)c2C[C@@H]1[NH3+] | 38_7SLZ_II260615163106171736972b_complex.pdb | 430.6 | 1.96 | 111.3 | 0.333 | 3 | 2 | 7 | 4 | 32 |
38_7SLZ_II260615163106171783187b | C[C@H]1Cc2ccc(Cc3cccc(CO)c3[O-])c(-c3ccnc(C(N)=O)c3)c2C[C@@H]1[NH3+] | 38_7SLZ_II260615163106171783187b_complex.pdb | 417.51 | 1.35 | 126.9 | 0.28 | 3 | 4 | 5 | 4 | 31 |
38_7SLZ_II260615163332378711231b | Nc1ccc(CNC(=O)c2cc(N)c(CN3CCOc4ccccc43)cn2)cn1 | 38_7SLZ_II260615163332378711231b_complex.pdb | 390.45 | 1.97 | 119.4 | 0.19 | 3 | 7 | 5 | 4 | 29 |
38_7SLZ_II2606151633323787112825b | Nc1cc(-c2cccc3[nH]c(CO)nc23)ncc1CN1CCOc2ccccc21 | 38_7SLZ_II2606151633323787112825b_complex.pdb | 387.44 | 3.1 | 100.3 | 0.182 | 3 | 6 | 4 | 5 | 29 |
38_7SLZ_II2606151633323787116798c | Nc1cnc2c(c1)CC(c1cc(N)c(CN3CCOc4ccccc43)cn1)CC2 | 38_7SLZ_II2606151633323787116798c_complex.pdb | 387.49 | 3.31 | 90.3 | 0.304 | 2 | 6 | 3 | 5 | 29 |
38_7SLZ_II2606151633323787125514a | Nc1cc(-c2ccc(C[NH2+]CC[NH3+])cc2)ncc1CN1CCOc2ccccc21 | 38_7SLZ_II2606151633323787125514a_complex.pdb | 391.52 | 1.04 | 95.6 | 0.261 | 3 | 4 | 7 | 4 | 29 |
38_7SLZ_II2606151633323787129768b | Nc1cc(Cc2cccc3[nH]c([O-])cc23)ncc1CN1CCOc2ccccc21 | 38_7SLZ_II2606151633323787129768b_complex.pdb | 385.45 | 3.21 | 90.2 | 0.174 | 2 | 5 | 4 | 5 | 29 |
38_7SLZ_II2606151633323787130203b | Nc1cc(Cc2cn3c(=O)[nH]ccc3n2)ncc1CN1CCOc2ccccc21 | 38_7SLZ_II2606151633323787130203b_complex.pdb | 388.43 | 1.99 | 101.5 | 0.19 | 2 | 7 | 4 | 5 | 29 |
38_7SLZ_II2606151633323787138182a | Nc1cc(CC(=[NH2+])NC2CCCCC2)ncc1CN1CCOc2ccccc21 | 38_7SLZ_II2606151633323787138182a_complex.pdb | 380.52 | 1.69 | 89 | 0.455 | 3 | 4 | 5 | 4 | 28 |
38_7SLZ_II2606151633323787139851a | Nc1cc(C2C[NH2+]C3(CC3)CO2)ncc1CN1CCOc2ccccc21 | 38_7SLZ_II2606151633323787139851a_complex.pdb | 353.45 | 1.23 | 77.2 | 0.45 | 2 | 5 | 3 | 5 | 26 |
38_7SLZ_II260615163332378726439a | Nc1cc(NCC([NH3+])C2CCCCC2)ncc1CN1CCOc2ccccc21 | 38_7SLZ_II260615163332378726439a_complex.pdb | 382.53 | 2.67 | 91 | 0.5 | 3 | 5 | 6 | 4 | 28 |
38_7SLZ_II260615163332378738606a | Nc1cc(CC([NH3+])c2cc(Cl)cc(Cl)c2)ncc1CN1CCOc2ccccc21 | 38_7SLZ_II260615163332378738606a_complex.pdb | 430.36 | 3.9 | 79 | 0.227 | 2 | 4 | 5 | 4 | 29 |
38_7SLZ_II260615163332378757382b | C#CC1(O)CCN(c2cc(N)c(CN3CCOc4ccccc43)cn2)CC1 | 38_7SLZ_II260615163332378757382b_complex.pdb | 364.45 | 2.03 | 74.8 | 0.381 | 2 | 6 | 3 | 4 | 27 |
38_7SLZ_II260615163332378759288a | Nc1ccc(Oc2cc(N)c(CN3CCOc4ccccc43)cn2)cc1Cl | 38_7SLZ_II260615163332378759288a_complex.pdb | 382.85 | 4.09 | 86.6 | 0.15 | 2 | 6 | 4 | 4 | 27 |
38_7SLZ_II260615163332378763739a | CCCCCCCC([NH3+])Cc1cc(N)c(CN2CCOc3ccccc32)cn1 | 38_7SLZ_II260615163332378763739a_complex.pdb | 383.56 | 3.58 | 79 | 0.522 | 2 | 4 | 10 | 3 | 28 |
38_7SLZ_II260615163332378765833b | Nc1cc(CC2Cc3ccccc3C2[NH3+])ncc1CN1CCOc2ccccc21 | 38_7SLZ_II260615163332378765833b_complex.pdb | 387.51 | 2.76 | 79 | 0.292 | 2 | 4 | 4 | 5 | 29 |
38_7SLZ_II260615163332378766954a | Cc1nc2cc(Oc3cc(N)c(CN4CCOc5ccccc54)cn3)ccc2[nH]1 | 38_7SLZ_II260615163332378766954a_complex.pdb | 387.44 | 4.04 | 89.3 | 0.182 | 2 | 6 | 4 | 5 | 29 |
38_7SLZ_II260615163332378770414c | Nc1cc(-c2c([O-])ccc(N)c2[O-])ncc1CN1CCOc2ccccc21 | 38_7SLZ_II260615163332378770414c_complex.pdb | 362.39 | 1.46 | 123.5 | 0.15 | 2 | 7 | 3 | 4 | 27 |
38_7SLZ_II260615163332378770423a | CCC(O)C[NH2+]CC(=O)c1cc(N)c(CN2CCOc3ccccc32)cn1 | 38_7SLZ_II260615163332378770423a_complex.pdb | 371.46 | 0.58 | 105.3 | 0.4 | 3 | 6 | 8 | 3 | 27 |
38_7SLZ_II260615163332378781035a | C[NH+](C)Cc1[nH]ncc1-c1cc(N)c(CN2CCOc3ccccc32)cn1 | 38_7SLZ_II260615163332378781035a_complex.pdb | 365.46 | 1.1 | 84.5 | 0.3 | 3 | 5 | 5 | 4 | 27 |
38_7SLZ_II260615163332378793563c | Cc1[nH]c2ccc(N)cc2c1-c1cc(N)c(CN2CCOc3ccccc32)cn1 | 38_7SLZ_II260615163332378793563c_complex.pdb | 385.47 | 4.1 | 93.2 | 0.174 | 3 | 5 | 3 | 5 | 29 |
38_7SLZ_II260615163332378797804b | NC(=[NH2+])c1ccc(Cc2cc(N)c(CN3CCOc4ccccc43)cn2)cn1 | 38_7SLZ_II260615163332378797804b_complex.pdb | 375.46 | 0.51 | 115.9 | 0.19 | 3 | 5 | 5 | 4 | 28 |
38_7SLZ_II260615163332378797978a | Nc1cc(C(=O)C[NH2+]C2CC2)ncc1CN1CCOc2ccccc21 | 38_7SLZ_II260615163332378797978a_complex.pdb | 339.42 | 0.97 | 85.1 | 0.368 | 2 | 5 | 6 | 4 | 25 |
38_7SLZ_II260615163539387413118c | CC1CC(C(=O)Nc2cnn3c2CN(c2csc([NH2+]C4CCCC4)n2)CC3)NC(=O)O1 | 38_7SLZ_II260615163539387413118c_complex.pdb | 446.56 | 1.32 | 118 | 0.6 | 3 | 8 | 5 | 5 | 31 |
38_7SLZ_II2606151637595280100654a | CNC(=O)[C@@H](C)c1cc(CN2CC(C)(C)C[NH+]=C2N)nc2ccccc12 | 38_7SLZ_II2606151637595280100654a_complex.pdb | 354.48 | 0.32 | 85.2 | 0.45 | 3 | 4 | 4 | 3 | 26 |
38_7SLZ_II2606151637595280101197a | CNC(=O)[C@@H](C)c1cc(-c2c[nH]c(C(C)(C)C[NH3+])n2)nc2ccccc12 | 38_7SLZ_II2606151637595280101197a_complex.pdb | 352.46 | 1.99 | 98.3 | 0.35 | 3 | 3 | 5 | 3 | 26 |
38_7SLZ_II2606151637595280101497a | CCc1cc(Cc2cc([C@H](C)C(=O)NC)c3ccccc3n2)ccc1N | 38_7SLZ_II2606151637595280101497a_complex.pdb | 347.46 | 3.82 | 68 | 0.273 | 2 | 3 | 5 | 3 | 26 |
38_7SLZ_II2606151637595280118602c | CNC(=O)[C@@H](C)c1cc(Oc2ccc(C(N)=[NH2+])cc2)nc2ccccc12 | 38_7SLZ_II2606151637595280118602c_complex.pdb | 349.41 | 1.34 | 102.8 | 0.15 | 3 | 3 | 5 | 3 | 26 |
38_7SLZ_II260615163759528012194c | CNC(=O)[C@@H](C)c1cc(-n2nc(C(N)=O)c(N)c2C)nc2ccccc12 | 38_7SLZ_II260615163759528012194c_complex.pdb | 352.4 | 1.26 | 128.9 | 0.222 | 3 | 6 | 4 | 3 | 26 |
38_7SLZ_II260615163759528014998c | CNC(=O)[C@@H](C)c1cc(-c2nnc(C([NH3+])CC(C)C)o2)nc2ccccc12 | 38_7SLZ_II260615163759528014998c_complex.pdb | 368.46 | 2.46 | 108.6 | 0.4 | 2 | 5 | 6 | 3 | 27 |
38_7SLZ_II260615163759528015738c | CNC(=O)[C@@H](C)c1cc(C2COc3ccc(N)cc3O2)nc2ccccc12 | 38_7SLZ_II260615163759528015738c_complex.pdb | 363.42 | 3.18 | 86.5 | 0.238 | 2 | 5 | 3 | 4 | 27 |
38_7SLZ_II260615163759528016706b | CNC(=O)[C@@H](C)c1cc(-c2ccc(CNC(N)=O)cc2)nc2ccccc12 | 38_7SLZ_II260615163759528016706b_complex.pdb | 362.43 | 2.92 | 97.1 | 0.19 | 3 | 3 | 5 | 3 | 27 |
38_7SLZ_II260615163759528046424a | CNC(=O)[C@@H](C)c1cc(Cc2cccc3[nH]c(C)cc23)nc2ccccc12 | 38_7SLZ_II260615163759528046424a_complex.pdb | 357.46 | 4.46 | 57.8 | 0.217 | 2 | 2 | 4 | 4 | 27 |
38_7SLZ_II260615163759528056702b | CNC(=O)[C@@H](C)c1cc(Cc2ccc3[nH]c(=S)oc3c2)nc2ccccc12 | 38_7SLZ_II260615163759528056702b_complex.pdb | 377.47 | 4.48 | 70.9 | 0.19 | 2 | 4 | 4 | 4 | 27 |
38_7SLZ_II260615163759528062953a | CNC(=O)[C@@H](C)c1cc(-n2c(=O)ccc3[nH]ccc32)nc2ccccc12 | 38_7SLZ_II260615163759528062953a_complex.pdb | 346.39 | 2.72 | 79.8 | 0.15 | 2 | 4 | 3 | 4 | 26 |
38_7SLZ_II260615163759528075522b | CNC(=O)[C@@H](C)c1cc(Oc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc12 | 38_7SLZ_II260615163759528075522b_complex.pdb | 362.39 | 3.05 | 99.9 | 0.15 | 3 | 4 | 4 | 4 | 27 |
38_7SLZ_II260615163759528078504b | CNC(=O)[C@@H](C)c1cc(-c2cc(C(N)=[NH2+])sc2C)nc2ccccc12 | 38_7SLZ_II260615163759528078504b_complex.pdb | 353.47 | 1.59 | 93.6 | 0.211 | 3 | 3 | 4 | 3 | 25 |
38_7SLZ_II260615163759528078504c | CNC(=O)[C@@H](C)c1cc(-c2cc(C(N)=[NH2+])sc2C)nc2ccccc12 | 38_7SLZ_II260615163759528078504c_complex.pdb | 353.47 | 1.59 | 93.6 | 0.211 | 3 | 3 | 4 | 3 | 25 |
38_7SLZ_II260615163759528080326c | CNC(=O)[C@@H](C)c1cc(-c2cc(C(N)=[NH2+])c(N)s2)nc2ccccc12 | 38_7SLZ_II260615163759528080326c_complex.pdb | 354.46 | 0.86 | 119.6 | 0.167 | 4 | 4 | 4 | 3 | 25 |
38_7SLZ_II260615163759528089854c | CNC(=O)[C@@H](C)c1cc(OCc2ccc3[nH]ccc3c2)nc2ccccc12 | 38_7SLZ_II260615163759528089854c_complex.pdb | 359.43 | 4.14 | 67 | 0.182 | 2 | 3 | 5 | 4 | 27 |
38_7SLZ_II260615163759528097312a | CNC(=O)[C@@H](C)c1cc(-c2cccc3[nH]c(C)cc23)nc2ccccc12 | 38_7SLZ_II260615163759528097312a_complex.pdb | 343.43 | 4.54 | 57.8 | 0.182 | 2 | 2 | 3 | 4 | 26 |
38_7SLZ_II2606171348292402116217a | CC(c1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1)[NH+]1CCC(C)(O)C1 | 38_7SLZ_II2606171348292402116217a_complex.pdb | 414.55 | 2.33 | 83.8 | 0.542 | 4 | 4 | 5 | 4 | 30 |
38_7SLZ_II2606171348292402116568a | CC(c1nc(N)ccc1[C@@](O)(c1cccc(F)c1)C1CCCC1)c1c[nH]c(=O)n(C)c1=O | 38_7SLZ_II2606171348292402116568a_complex.pdb | 438.5 | 2.77 | 114 | 0.375 | 3 | 6 | 5 | 4 | 32 |
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