id int64 553 295M | buildingblock1_smiles stringclasses 271 values | buildingblock2_smiles stringclasses 693 values | buildingblock3_smiles stringclasses 866 values | molecule_smiles stringlengths 44 121 | protein_name stringclasses 3 values | binds int64 0 1 |
|---|---|---|---|---|---|---|
286,139,104 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)c1Cl | HSA | 0 |
218,735,775 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)n[nH]1 | BRD4 | 0 |
107,853,998 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | COc1cc(F)ccc1N | C#Cc1ccc(Nc2nc(Nc3ccc(F)cc3OC)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)cc1 | sEH | 0 |
64,652,795 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(N)ncc1Cl | CS(=O)CCCCN | Cc1cc(Nc2nc(NCCCCS(C)=O)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ncc1Cl | sEH | 0 |
187,321,665 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)nc(Nc2cnc(Cl)cn2)n1 | BRD4 | 0 |
117,376,311 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(Nc2nc3ccc(Cl)cc3o2)n1 | BRD4 | 0 |
253,747,252 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cl.NCC1CC12CCOCC2 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCC2CC23CCOCC3)nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1)N[Dy] | HSA | 0 |
264,625,254 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | COCOCCCN | COCOCCCNc1nc(Nc2cccc(-n3cncn3)c2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | BRD4 | 0 |
190,248,795 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | CN(C)C1(CN)CCSC1 | CN(C)C1(CNc2nc(Nc3ccc(O)cc3Cl)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)CCSC1 | BRD4 | 0 |
218,125,421 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Cl.NCc1nc2ccccc2o1 | COCc1ccccc1CNc1nc(NCc2nc3ccccc3o2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | sEH | 0 |
281,624,048 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCC(=O)N4CCCO4)nc(N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[Dy])n3)on2)c1 | sEH | 0 |
121,046,753 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CCON(CC)C(=O)CNc1nc(NCc2cn([C@@H]3COC[C@H]3OC)nn2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 0 |
33,171,793 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1cccc(F)n1 | COc1cc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3cccc(F)n3)n2)c(C(=O)N[Dy])cc1OC | HSA | 0 |
223,252,646 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)nc(Nc3cccnc3Cl)n1)OC(C)C2 | sEH | 0 |
146,100,898 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Cc1cnc(CN)o1.Cl | CCOC(CNc1nc(NCc2ncc(C)o2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1)CN(C)C | HSA | 0 |
219,807,520 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Nc1ccc(F)cc1CO | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2ccc(F)cc2CO)n1 | HSA | 0 |
137,849,489 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cl.NCc1cc2ccccc2[nH]c1=O | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(NCC2Cc3ccccc3C2)n1 | sEH | 0 |
2,395,669 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC1(CN)CCC1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | C#CC[C@@](C)(Nc1nc(NCC2(OC)CCC2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1)C(=O)N[Dy] | HSA | 0 |
52,738,945 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | NCc1cccnc1OC(F)F | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cccnc2OC(F)F)nc(Nc2nccnc2C)n1 | HSA | 0 |
260,412,311 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4n[nH]c5c4CN(C(=O)OC(C)(C)C)C5(C)C)nc(N[C@H](CC(=O)N[Dy])c4cccs4)n3)sc2c1 | sEH | 0 |
5,336,981 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc(CN2CCCCC2)c1 | CC(C)(CN)C(=O)N1CCCC1 | C#CC[C@H](Nc1nc(NCC(C)(C)C(=O)N2CCCC2)nc(Nc2cccc(CN3CCCCC3)c2)n1)C(=O)N[Dy] | sEH | 0 |
68,774,055 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCn1cc2cc(N)ccc2n1 | Cn1cc(N)cn1 | CCn1cc2cc(Nc3nc(Nc4cnn(C)c4)nc(N[C@@H](CC(=O)N[Dy])c4ccc(C#N)cc4)n3)ccc2n1 | BRD4 | 0 |
141,724,124 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | CCN(CCCNc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1)S(C)(=O)=O | sEH | 0 |
78,558,730 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CS(=O)(=O)c1cccc(N)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
154,678,134 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(Nc2nccc(-c3cccnc3)n2)n1 | BRD4 | 0 |
103,108,106 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | NCc1ccon1 | N#Cc1c(Nc2nc(NCc3ccon3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)sc2c1CCCC2 | sEH | 0 |
161,601,282 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cl.Cl.NCC(=O)NCCN1CCOCC1 | Cc1cc(Nc2nc(NCC(=O)NCCN3CCOCC3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
78,264,323 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4ccc(F)c([N+](=O)[O-])c4)nc(NC4(C(=O)N[Dy])CCCC4)n3)cc12 | sEH | 0 |
81,586,232 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3ccc4cn[nH]c4c3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)ccc1Cl | sEH | 0 |
36,470,135 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1ncc[nH]1 | Nc1ccncn1 | COc1ccc(Nc2nc(NCc3ncc[nH]3)nc(Nc3ccncn3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
146,755,880 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1cccc(N2CCOCC2)c1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCCC2SCCS2)nc(Nc2cccc(N3CCOCC3)c2)n1 | sEH | 0 |
239,997,014 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CS(=O)CC(O)CNc1nc(NCC(=O)N[Dy])nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)n1 | sEH | 0 |
13,513,411 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nccn1-c1ncccc1CN | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2cccnc2-n2ccnc2C)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
99,727,572 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | NCc1ccon1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCCC2CCCC2(F)F)nc(NCc2ccon2)n1 | BRD4 | 0 |
52,613,109 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CCCCN | Nc1ncnc(=O)[nH]1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCCCS(C)=O)nc(Nc2ncnc(=O)[nH]2)n1 | BRD4 | 0 |
238,749,465 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Nc1ccnc(Cl)n1 | CN1CCN(Cc2ccc(Nc3nc(Nc4ccnc(Cl)n4)nc(NC4(CC(=O)N[Dy])CCCCC4)n3)cc2C(F)(F)F)CC1 | BRD4 | 0 |
144,736,003 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc(N3CCOCC3)cn2)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | HSA | 0 |
249,536,116 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | NCc1ccsc1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCc4ccsc4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)[C@H](O)C2)[nH]1 | HSA | 0 |
257,300,778 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COC(=O)c1ccc(N)cc1OC | Cl.NCc1cscc1C(F)(F)F | COC(=O)c1ccc(Nc2nc(NCc3cscc3C(F)(F)F)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1OC | BRD4 | 0 |
86,336,200 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | NCC1CCC2CC2C1 | COc1ccc(O)c(Nc2nc(NCC3CCC4CC4C3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)c1 | HSA | 0 |
49,127,593 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Nc1noc2ccc(F)cc12 | CCN1CCN(Cc2ccc(Nc3nc(Nc4c(C)cc(Br)cc4C(=O)N[Dy])nc(Nc4noc5ccc(F)cc45)n3)nc2)CC1 | HSA | 0 |
8,478,073 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(F)c(Cl)c1 | Nc1ccc2nccnc2c1Br | C=CCC[C@@H](Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(Nc2ccc3nccnc3c2Br)n1)C(=O)N[Dy] | HSA | 0 |
151,722,472 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Nc1ccc(CC2COC(=O)N2)cc1 | COc1cnc(CNc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
408,449 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | CC1Cc2cc(CN)ccc2O1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccc3c(c2)CC(C)O3)nc(Nc2nc(-c3ccccc3C)cs2)n1 | sEH | 0 |
211,752,841 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2ccc(C)nc2Cl)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | HSA | 0 |
290,271,949 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1ccc2nsnc2c1 | O=C1CC(CNc2nc(Nc3ccc4nsnc4c3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)CCN1 | HSA | 0 |
28,675,777 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(Oc3ccc(Cl)cc3Cl)c(C)c2)nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)n1 | HSA | 0 |
239,792,827 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | CS(=O)CCCCN | CCOC(=O)c1csc(Nc2nc(NCCCCS(C)=O)nc(NCC(=O)N[Dy])n2)n1 | HSA | 0 |
203,457,014 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | NCc1cc(F)cc(F)c1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2cc(F)cc(F)c2)nc(NCc2cccc(C(F)(F)F)n2)n1 | sEH | 0 |
22,381,081 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.NCCCCF | Nc1ccc(Cl)cc1F | CCOc1cc(Nc2nc(NCCCCF)nc(Nc3ccc(Cl)cc3F)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
44,429,695 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)nn1 | HSA | 0 |
162,228,337 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cl.NCC1Cc2ccccc2NC1=O | O=C1CCC(N2C(=O)c3cccc(Nc4nc(NCC5Cc6ccccc6NC5=O)nc(Nc5cc(Br)cnc5C(=O)N[Dy])n4)c3C2=O)C(=O)N1 | HSA | 0 |
284,353,714 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Nc1nc2ccccc2o1 | C#CCOc1cccc(CNc2nc(Nc3nc4ccccc4o3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
254,003,996 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | Nc1cc(CO)ccn1 | CN1CCN(Cc2cccc(Nc3nc(Nc4cc(CO)ccn4)nc(N[C@@H](CC(=O)N[Dy])Cc4cccs4)n3)c2)CC1 | sEH | 0 |
288,068,752 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cl.NCC1CCOCC12CCCC2 | Cc1nnc(CCCNc2nc(NCC3CCOCC34CCCC4)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)s1 | HSA | 0 |
191,339,787 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Nc1ccc(Cl)nc1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(Cl)nc3)nc(Nc3ccc(O)cc3Cl)n2)c(F)c1 | BRD4 | 0 |
212,668,212 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cl.Cl.NCc1ccc2ccccc2n1 | COC1(OC)CC(CNc2nc(NCc3ccc4ccccc4n3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)C1 | BRD4 | 0 |
15,920,548 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.NCc1ncon1 | Nc1nc(=O)[nH]cc1Br | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCc3ncon3)nc(Nc3nc(=O)[nH]cc3Br)n2)[C@H](C(=O)N[Dy])C1 | HSA | 0 |
149,449,957 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | Nc1cccc(OCc2ccccc2)c1 | COC(=O)c1cscc1Nc1nc(Nc2cccc(OCc3ccccc3)c2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | HSA | 0 |
131,747,654 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(Nc3ccsc3)nc(Nc3nc4ccc(Cl)cc4s3)n2)C1 | sEH | 0 |
187,243,976 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)[nH]1 | sEH | 0 |
269,578,196 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCCc3nccn3C(F)F)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc(Cl)n1 | sEH | 0 |
272,940,344 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(NCC2CCOC3(CCOCC3)C2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 0 |
236,586,215 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COC(=O)c1cc(Cl)ccc1N | CC(O)CCN | COC(=O)c1cc(Cl)ccc1Nc1nc(NCCC(C)O)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | sEH | 0 |
49,781,968 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | NCc1cnc(N2CCOCC2)c(F)c1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(NCC2CCCCC(F)(F)C2)n1 | HSA | 0 |
26,921,302 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCN1CC2CCC1C2 | Cn1cncc1C(CN)N1CCCC1 | COC(=O)CC(Nc1nc(NCCN2CC3CCC2C3)nc(NCC(c2cncn2C)N2CCCC2)n1)C(=O)N[Dy] | HSA | 0 |
220,236,832 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)c1 | HSA | 0 |
35,639,040 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | NCCN1CCC2(C1)OCCO2 | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(NCCN3CCC4(C3)OCCO4)nc(N[C@@H](Cc3ccc(OC)c(OC)c3)C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
11,401,517 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cn[nH]c1 | Nc1nccnc1Cl | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3cn[nH]c3)nc(Nc3nccnc3Cl)n2)C(=O)N[Dy])cc1 | sEH | 0 |
121,492,873 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCC4CCCC4)nc(N[C@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc2n1 | HSA | 0 |
194,986,306 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Nc1ccc(C(=O)N2CCOCC2)cc1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)nc1 | HSA | 0 |
106,270,612 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)C1CCC1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCCCNC(=O)C2CCC2)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1)Sc1ccccc1 | HSA | 0 |
289,801,941 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Cl.NCc1cc(=O)[nH]c2ccccc12 | C#CCOc1cccc(CNc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(N3CC[C@@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
1,366,863 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(OC)c(N)c1 | Cl.NCCNC(=O)c1ccccc1F | C#CC[C@@H](Nc1nc(NCCNC(=O)c2ccccc2F)nc(Nc2cc(OC)ccc2OC)n1)C(=O)N[Dy] | BRD4 | 0 |
25,207,011 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CN1CCN(C(=O)CCN)CC1 | NCc1cc(C(F)F)on1 | CN1CCN(C(=O)CCNc2nc(NCc3cc(C(F)F)on3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
120,843,421 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC(O)c2ccncc2)nc(Nc2ccnc(Cl)n2)n1 | HSA | 0 |
49,939,981 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | NCc1nccs1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCc2nccs2)nc(Nc2ccc(F)cc2F)n1 | HSA | 0 |
12,996,963 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccncn1 | Nc1cncnc1 | CC(C)(C)OC(=O)CC(Nc1nc(Nc2cncnc2)nc(Nc2ccncn2)n1)C(=O)N[Dy] | BRD4 | 0 |
24,027,725 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CC(CN)c1c(Cl)cccc1Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(Nc2cccc(CC)c2C(=O)N[Dy])n1 | sEH | 0 |
289,732,416 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2cnc(-c3ccccc3)s2)nc(Nc2cnc(Cl)cn2)n1 | BRD4 | 0 |
10,016,245 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(CN)CC(N)=O.Cl | Nc1nc(-c2ccc(Cl)cc2)cs1 | C=CC[C@H](Nc1nc(NCC(CC(N)=O)OC)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)N[Dy] | HSA | 0 |
31,858,932 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | COc1ccc(N)cc1Cl.Cl | Nc1nc2ccc(Cl)cc2o1 | COc1cc(Nc2nc(Nc3ccc(OC)c(Cl)c3)nc(Nc3nc4ccc(Cl)cc4o3)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
274,715,556 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COC(=O)c1cc(Cl)ccc1N | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | COC(=O)c1cc(Cl)ccc1Nc1nc(NCc2ccc(Oc3ccc(Cl)cc3Cl)c(C)c2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 0 |
72,270,334 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | Cl.NCC1Cc2ccccc2NC1=O | Cc1cc(Nc2nc(NCC3Cc4ccccc4NC3=O)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)ccc1F | HSA | 0 |
73,692,795 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | NCC1CCN(c2ccncc2)CC1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCC2CCN(c3ccncc3)CC2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 0 |
249,179,805 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | Nc1ncnc2c1ncn2C1CCCCO1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCCNC(=O)c2cccnc2)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1)N[Dy] | BRD4 | 0 |
84,629,665 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | NCc1sncc1Br | O=C(N[Dy])c1cccc(CNc2nc(NCc3sncc3Br)nc(NCC3(OCCO)CCC3)n2)c1 | HSA | 0 |
49,061,972 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCc2nnc(C(C)(C)C)s2)nc(Nc2c(C)cc(Cl)nc2Cl)n1 | sEH | 0 |
156,263,155 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCC=Cc3cccnc3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
278,965,078 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)cc(Cl)n1 | HSA | 0 |
224,840,545 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cc1cccc2sc(N)nc12 | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3nc4c(C)cccc4s3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)c1C | HSA | 0 |
105,140,554 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)n1 | HSA | 0 |
254,649,629 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cc1sc(C)c(CN)c1Br.Cl | Cc1sc(C)c(CNc2nc(NCc3cc(=O)c(O)co3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c1Br | sEH | 0 |
252,952,096 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | Cl.NCc1noc2ccc(F)cc12 | COC(=O)c1cscc1Nc1nc(NCc2noc3ccc(F)cc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | HSA | 0 |
232,573,887 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Nc1nc(Br)cn2ccnc12 | O=C(N[Dy])C1CCCN1c1nc(NCc2nc3cnccc3s2)nc(Nc2nc(Br)cn3ccnc23)n1 | BRD4 | 0 |
70,476,084 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCC12CC=CC(C1)OC2 | NCc1ccsc1Br | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3ccsc3Br)nc(NCC34CC=CC(C3)OC4)n2)c1 | BRD4 | 0 |
184,130,057 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Nc1cc(=O)[nH]c(=O)[nH]1 | C=C(C)COCCNc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1 | sEH | 0 |
97,627,255 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CC1(C)CCOC1CCN | CC1(C)CCOC1CCNc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
277,391,985 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Nc1nccc(Cl)n1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCc2nc3ccccc3o2)nc(Nc2nccc(Cl)n2)n1)N[Dy] | BRD4 | 0 |
262,188,848 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3cnc(C#N)c(C(F)(F)F)c3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
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