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 |
|---|---|---|---|---|---|---|
152,131,505 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | Nc1nc2c(s1)COCC2 | N#CC1=C(Nc2nc(Nc3nc4c(s3)COCC4)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)CCC1 | sEH | 0 |
249,600,340 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COC(=O)c1cc(Cl)ccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(Cl)cc2C(=O)OC)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 0 |
139,586,399 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCc3ncccc3N(C)C)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)c(C)o1 | sEH | 0 |
274,145,412 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Cn1ccnc1N | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(Nc3nccn3C)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)C1 | BRD4 | 0 |
125,744,464 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(NCC(=O)Nc3nccs3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)CC1=O | HSA | 0 |
238,387,418 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc(-c2ncc[nH]2)cc1 | NCCc1ncc(Br)s1 | O=C(CC1(CNc2nc(NCCc3ncc(Br)s3)nc(Nc3ccc(-c4ncc[nH]4)cc3)n2)CCCCC1)N[Dy] | sEH | 0 |
291,024,714 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cn1nccc1N | CCSCCNc1nc(Nc2ccnn2C)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
264,522,839 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2cc(N3CCCC3)ccn2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1)OC | sEH | 0 |
72,646,926 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | Nc1ccc(N2CCOCC2=O)cc1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCC2(O)CC2)nc(Nc2ccc(N3CCOCC3=O)cc2)n1 | BRD4 | 0 |
233,855,037 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | N#Cc1ccc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(N3CCC(C(=O)N[Dy])C3)n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
55,541,634 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | CN1CCN(c2ccc(N)cc2F)CC1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(Nc2nccc3cccnc23)n1 | BRD4 | 0 |
87,325,625 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Nc1cncnc1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3cncnc3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
283,705,336 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | CN(C)c1cccnc1CN | Cc1nccnc1Nc1nc(NCc2ncccc2N(C)C)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | HSA | 0 |
177,055,748 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | NCCc1ccc(N2CCOCC2)c(F)c1 | NC(=O)C1=NOC(CNc2nc(NCCc3ccc(N4CCOCC4)c(F)c3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)C1 | sEH | 0 |
260,060,870 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NCCC1SCCS1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCCC2SCCS2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | sEH | 0 |
212,313,487 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | NCc1nc2c(s1)CCCC2 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2ccc3c(c2)C(O)CCC3)n1 | HSA | 0 |
263,280,443 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Cl.Cl.NCC(O)c1ccncc1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NC/C=C/Br)nc(NCC(O)c2ccncc2)n1)N[Dy] | sEH | 0 |
54,506,068 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3cc(C(=O)N[Dy])ccc3C)nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)n2)o1 | HSA | 0 |
221,660,105 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | COc1ncc(N)cn1 | COc1ncc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3cnccc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
19,922,898 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)c1cccc(N)c1 | COC(=O)c1ccc(N)cc1C | CCC(C)C(Nc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(Nc2ccc(C(=O)OC)c(C)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
75,812,222 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])C1(Nc2nc(NCCS(=O)Cc3ccccc3)nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)n2)CC1 | sEH | 0 |
2,903,258 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC1=NC(=O)CS1 | Cc1nn(CCN)c(C)c1Cl | C#CC[C@@](C)(Nc1nc(NCCn2nc(C)c(Cl)c2C)nc(NC2=NC(=O)CS2)n1)C(=O)N[Dy] | sEH | 0 |
39,029,038 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | NCC(c1cccc(F)c1)N1CCOCC1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2ccc(Cl)cn2)n1 | HSA | 0 |
194,883,683 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | NCC1CCCn2ccnc21 | O=C(N[Dy])c1ccc(Nc2nc(NCC3CCCn4ccnc43)nc(Nc3ccc4c(c3)CCC4=O)n2)nc1 | sEH | 0 |
291,053,713 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | CN1CCO[C@@H](CNc2nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | HSA | 0 |
85,888,093 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(N[Dy])[C@H](Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(Nc2ccc(F)cn2)n1)C1CCCC1 | HSA | 0 |
64,857,488 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC1CNC(=O)C1 | Cl.NCCOC1CCS(=O)(=O)C1 | N#Cc1ccc(C[C@@H](Nc2nc(NCCOC3CCS(=O)(=O)C3)nc(NCC3CNC(=O)C3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
85,776,782 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | N#Cc1ccnc(N)c1 | N#Cc1ccnc(Nc2nc(NCc3cc(=O)c(O)co3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)c1 | sEH | 0 |
96,755,409 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | COC1(C(F)(F)CN)CCOCC1.Cl | COC1(C(F)(F)CNc2nc(Nc3ccc(-n4cncn4)cc3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)CCOCC1 | BRD4 | 0 |
163,831,332 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1cccnc1NC(=O)CCNc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | BRD4 | 0 |
290,855,275 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Cl.NCC1CCCC1 | O=C(N[Dy])[C@H]1CCN1c1nc(NCC2CCCC2)nc(Nc2ncc(Cl)cc2Cl)n1 | HSA | 0 |
176,663,504 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1cnc(N)s1 | CNC(=O)c1ccc(Nc2nc(Nc3ncc(C)s3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)cc1F | sEH | 0 |
177,514,759 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(Nc2cnc(Cl)cc2Cl)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 0 |
254,777,588 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2=O)cc1 | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1)N[Dy] | sEH | 0 |
69,126,740 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)c(C)[nH]1 | sEH | 0 |
52,256,072 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ncc(Cl)c(Cl)n1 | CC(C)c1nc(N)sc1Br | Cc1cc(C)c(Nc2nc(Nc3ncc(Cl)c(Cl)n3)nc(Nc3nc(C(C)C)c(Br)s3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
212,673,747 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Nc1ncc(F)cc1[N+](=O)[O-] | COCCNC(=O)CNc1nc(Nc2cccc(F)c2C(=O)N[Dy])nc(Nc2ncc(F)cc2[N+](=O)[O-])n1 | BRD4 | 0 |
145,285,130 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | Nc1ccc2nsnc2c1 | Cc1ccc(Cl)c(Nc2nc(Nc3ccc4nsnc4c3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)c1 | sEH | 0 |
40,133,530 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc(F)cc1F | COc1ccc(N)nc1 | COc1ccc(Nc2nc(Nc3ccc(F)cc3F)nc(Nc3cccc(OC)c3C(=O)N[Dy])n2)nc1 | HSA | 0 |
73,210,702 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | Cn1cc(-c2ccccc2CN)cn1 | COC1(CNc2nc(NCc3ccccc3-c3cnn(C)c3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)CCC1 | HSA | 0 |
86,154,053 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cl.Cl.NCc1ncc[nH]1 | CCC(CC)(CNc1nc(NCc2ncc[nH]2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1)OC | sEH | 0 |
294,126,958 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)nc1Cl | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(Nc2ncc(Cl)nc2Cl)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | HSA | 0 |
120,299,104 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2n[nH]c3cc(F)ccc23)n1 | HSA | 0 |
177,377,585 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | sEH | 0 |
219,713,035 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCC(O)COc2cccc(Cl)c2Cl)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
8,006,478 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)on1 | Cn1ccnc1N | C=CCC[C@@H](Nc1nc(Nc2cc(C)no2)nc(Nc2nccn2C)n1)C(=O)N[Dy] | BRD4 | 0 |
543,606 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | N#Cc1cccc(N)n1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC(=O)N2CCCO2)nc(Nc2cccc(C#N)n2)n1 | BRD4 | 0 |
221,300,148 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | COc1cc(N)cc(OC)c1 | CCn1cc2cc(Nc3nc(Nc4cc(OC)cc(OC)c4)nc(Nc4cnccc4C(=O)N[Dy])n3)ccc2n1 | BRD4 | 0 |
247,576,962 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Nc1nc2nc[nH]c2c(=O)[nH]1 | COc1ccc(Nc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)cc1[N+](=O)[O-] | BRD4 | 0 |
287,322,566 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 0 |
27,636,272 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1ccc2cccc(N)c2n1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2cc(C(=O)OC)ccc2C(=O)N[Dy])nc(Nc2cccc3ccc(C)nc23)n1 | sEH | 0 |
87,151,188 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Nc1nccc(-c2cccnc2)n1 | C#CCOc1cccc(CNc2nc(Nc3nccc(-c4cccnc4)n3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
238,922,928 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cc1c(CN)oc2ccc(F)cc12.Cl | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cc1c(CNc2nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)nc(NC3(CC(=O)N[Dy])CCCCC3)n2)oc2ccc(F)cc12 | BRD4 | 0 |
122,327,941 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | Nc1ncco1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3ncco3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cc1F | HSA | 0 |
127,116,250 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(NCC3(O)CCSC3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)C1=O | HSA | 0 |
124,168,978 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(Nc4ncc([N+](=O)[O-])s4)nc(N[C@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc21 | HSA | 0 |
63,140,825 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Cl.Cl.NCCNC(=O)c1cnccn1 | Cn1cc(C[C@@H](Nc2nc(NCCNC(=O)c3cnccn3)nc(Nc3nc(Cl)cc(Cl)n3)n2)C(=O)N[Dy])c2ccccc21 | sEH | 0 |
127,460,473 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2noc3ccc(F)cc23)n1 | HSA | 0 |
22,834,440 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1nc(F)cc(F)n1 | Cl.NCC1CC2(C1)CC2(F)F | CCOc1cc(Nc2nc(NCC3CC4(C3)CC4(F)F)nc(Nc3nc(F)cc(F)n3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
190,707,711 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CC(C)NC(=O)NCCN.Cl.Cl | NCc1ccon1 | CC(C)NC(=O)NCCNc1nc(NCc2ccon2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | BRD4 | 0 |
74,872,950 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCc2coc3ccccc23)nc(NCc2nnc3c(=O)[nH]ccn23)n1 | BRD4 | 0 |
989,895 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(OC)c(CN3CCOCC3)c2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | BRD4 | 0 |
252,099,756 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Cl.NCCOCC(F)F | Cc1nc(Cl)ccc1Nc1nc(NCCOCC(F)F)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | BRD4 | 0 |
216,353,500 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(NC[C@@H]2CCCO2)n1 | HSA | 0 |
113,337,158 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCc2ncoc2C(C)(C)C)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
80,203,505 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])C1(Nc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(Nc3ccsc3)n2)CCOCC1 | sEH | 0 |
115,286,746 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(Nc3ccc(Cl)nc3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)ccc1F | HSA | 0 |
124,537,083 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | NCC1CCCCC(F)(F)C1 | Cc1cc(C#N)cnc1Nc1nc(NCC2CCCCC(F)(F)C2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
253,636,923 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | Nc1ccc2c(c1)C(=O)CCC2 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(Nc2ccc3c(c2)C(=O)CCC3)nc(Nc2ccc(-c3ccccc3)cn2)n1)N[Dy] | BRD4 | 0 |
279,092,393 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | CN(CCN)C1CCOCC1 | COC(=O)c1cccc(Nc2nc(NCCN(C)C3CCOCC3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)n1 | sEH | 0 |
204,849,357 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)N[Dy])n1 | BRD4 | 0 |
155,918,226 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | Nc1cc(-c2ccccc2)[nH]n1 | CCOc1cc2c(cc1CNc1nc(Nc3cc(-c4ccccc4)[nH]n3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n1)OC(C)C2 | BRD4 | 0 |
37,533,487 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cc2n(n1)CCCO2 | CC(O)(CN)c1ccsc1 | COc1ccc([C@H](Nc2nc(NCc3cc4n(n3)CCCO4)nc(NCC(C)(O)c3ccsc3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
1,355,009 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)c(Cl)c1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | C#CC[C@@H](Nc1nc(NCc2ccc(Oc3ccc(Cl)cc3Cl)c(C)c2)nc(Nc2ccc(OC)cc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
227,447,587 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])c1ccc2nc(Nc3nc(NCc4cnn(Cc5ccccc5)c4)nc(Nc4ncnc(Cl)c4Cl)n3)sc2c1 | HSA | 0 |
268,712,889 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(Nc3ccc(F)c(C#N)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)c(F)c1 | BRD4 | 0 |
79,450,972 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3ccnc(Cl)c3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)c1 | HSA | 0 |
63,081,077 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1cccc(F)n1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2cccc(F)n2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | sEH | 0 |
96,995,264 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | NCc1cnns1 | CC(C)(C)c1nnc(CNc2nc(NCc3cnns3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)s1 | sEH | 0 |
127,616,618 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCCN2CCN(C)CC2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | sEH | 0 |
294,983,991 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1 | CN(CCN)C1CCOCC1 | CN(CCNc1nc(NCc2cccnc2)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1)C1CCOCC1 | BRD4 | 0 |
181,563,299 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(Nc4ccc(C#N)c(C(F)(F)F)c4)nc(Nc4ccc(Br)cc4C(=O)N[Dy])n3)n[nH]c2C1(C)C | sEH | 0 |
253,744,735 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)N[Dy] | HSA | 0 |
126,204,064 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)nn1C | HSA | 0 |
1,427,273 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(N)cccc1F | Cn1nnc(N)n1 | C#CC[C@@H](Nc1nc(Nc2nnn(C)n2)nc(Nc2cccc(F)c2C)n1)C(=O)N[Dy] | sEH | 0 |
236,197,588 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cc1ccc(N)cc1Br | Cc1ccc(Nc2nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)cc1Br | HSA | 0 |
87,730,196 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1cc(Cl)ncn1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2cc(Cl)ncn2)n1 | sEH | 0 |
262,800,275 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | COc1ccc(C)nc1CN.Cl.Cl | COc1cc(CNc2nc(NCc3nc(C)ccc3OC)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)c(Br)cn1 | sEH | 0 |
67,741,683 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(=O)c1cnc(N)cn1 | Cl.NCCN1CCCS1(=O)=O | COC(=O)c1cnc(Nc2nc(NCCN3CCCS3(=O)=O)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
264,328,214 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Nc1ccc2cn[nH]c2c1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(Nc2ccc3cn[nH]c3c2)nc(Nc2ccc(O)cc2Cl)n1)N[Dy] | sEH | 0 |
137,170,797 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cl.NCCNC(=O)c1ccn[nH]1 | O=C1CCC(N2Cc3c(Nc4nc(NCCNC(=O)c5ccn[nH]5)nc(Nc5c(C(=O)N[Dy])cc(Cl)c(Br)c5F)n4)cccc3C2=O)C(=O)N1 | BRD4 | 0 |
245,078,531 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Cl.NCCC1CC1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCC2CC2)nc(Nc2nc(Cl)cc(Cl)n2)n1)N[Dy] | sEH | 0 |
46,988,841 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCC(=O)N(C)CC(F)(F)F)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | BRD4 | 0 |
14,282,706 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | CCON(C)C(=O)CN.Cl | Cl.NCc1cocn1 | CCON(C)C(=O)CNc1nc(NCc2cocn2)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | BRD4 | 0 |
53,702,606 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CS(=O)CCCCN | Nc1ccc2ncccc2c1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCCCCS(C)=O)nc(Nc3ccc4ncccc4c3)n2)c1C | sEH | 0 |
18,996,791 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCN1CCS(=O)CC1 | Nc1ncc(Cl)cc1Cl | CC(OC(C)(C)C)C(Nc1nc(NCCN2CCS(=O)CC2)nc(Nc2ncc(Cl)cc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
8,718,652 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C#Cc1ccc(N)cc1 | NCc1cn2cccc(F)c2n1 | C#Cc1ccc(Nc2nc(NCc3cn4cccc(F)c4n3)nc(N[C@H](CC=C)C(=O)N[Dy])n2)cc1 | HSA | 0 |
17,985,044 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cn1cc(N)cn1 | CC(C)CC(Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cnn(C)c2)n1)C(=O)N[Dy] | sEH | 0 |
210,895,438 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)CC1=O | HSA | 0 |
101,334,616 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | COC(=O)c1sc(C)cc1N | C=CCSCCNc1nc(Nc2cc(C)sc2C(=O)OC)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 0 |
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