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 |
|---|---|---|---|---|---|---|
274,810,357 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COc1ccc(N)cc1Cl.Cl | Cc1cc(N)cnc1Br | COc1ccc(Nc2nc(Nc3cnc(Br)c(C)c3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)cc1Cl | HSA | 0 |
241,384,961 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCCNC(=O)c2ccno2)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | sEH | 0 |
88,800,834 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Nc1nc(-c2ccccc2Cl)cs1 | NC(=O)C1=NOC(CNc2nc(Nc3nc(-c4ccccc4Cl)cs3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)C1 | BRD4 | 0 |
201,716,869 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | C=CCOCCN | C=CCOCCNc1nc(NCC(O)C(=O)NC)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
223,274,297 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCCS(=O)(=O)C4CCOCC4)nc(Nc4cnc(Cl)nc4)n3)n2)cc1 | sEH | 0 |
158,030,288 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cc1ccncc1N | Cc1ccncc1Nc1nc(NCC(C)S(N)(=O)=O)nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
36,595,785 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
180,714,701 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(Nc4ccc(Br)c(C(=O)N[Dy])c4)nc(Nc4ccc5c(c4)C(O)CCC5)n3)(C1)OC2 | sEH | 0 |
212,570,591 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | COc1ncc(N)cc1C(F)(F)F | CCON(C)C(=O)CNc1nc(Nc2cnc(OC)c(C(F)(F)F)c2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | sEH | 0 |
134,240,009 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | NCCc1ccc(N2CCOCC2)c(F)c1 | COc1cc(C#N)c(F)cc1Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
255,874,438 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc([N+](=O)[O-])c(Br)c1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)nc1C | HSA | 0 |
167,351,678 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | Nc1nccc(-c2cccnc2)n1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3cscc3C(F)(F)F)nc(Nc3nccc(-c4cccnc4)n3)n2)c1 | sEH | 0 |
190,185,304 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCCNC(=O)c2ccno2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | HSA | 0 |
217,291,099 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Nc1cc(CO)ccn1 | O=C(N[Dy])c1ncccc1Nc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2cc(CO)ccn2)n1 | HSA | 0 |
250,660,248 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | CC1CCCC(CNc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)O1 | BRD4 | 0 |
141,820,974 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | COC(=O)c1cncc(Nc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)c1 | BRD4 | 0 |
33,462,518 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | NCCN1CC[C@@H](O)C1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCCN3CC[C@@H](O)C3)nc(Nc3cc(OC)c(OC)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
259,504,797 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COC1(C(F)(F)CN)CCOCC1.Cl | NCc1cn(C(F)F)c2ccccc12 | COC1(C(F)(F)CNc2nc(NCc3cn(C(F)F)c4ccccc34)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)CCOCC1 | BRD4 | 0 |
149,231,907 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])nc(Nc3nccc4cccnc34)n2)nn1 | BRD4 | 0 |
5,085,478 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC(O)COc1cccc(Cl)c1Cl | Cc1cc(CN)c(C)s1 | C#CC[C@H](Nc1nc(NCc2cc(C)sc2C)nc(NCC(O)COc2cccc(Cl)c2Cl)n1)C(=O)N[Dy] | HSA | 0 |
106,600,144 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(Nc2ccc(N3CCOCC3)cc2)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | HSA | 0 |
215,380,737 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Cn1nccc1N | Cn1nccc1Nc1nc(NCC2CC3(CC3)CO2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | BRD4 | 0 |
175,270,951 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C1CCc2cc(Nc3nc(NCC4(O)C5C6CC7C8C6CC5C8C74)nc(Nc4cc(F)cc(F)c4C(=O)N[Dy])n3)ccc21 | HSA | 0 |
277,413,257 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Nc1ccc(N2CCOCC2)cn1 | Cn1ccc2cc(Nc3nc(Nc4ccc(N5CCOCC5)cn4)nc(N4Cc5ccccc5C[C@@H]4CC(=O)N[Dy])n3)ccc21 | sEH | 0 |
190,834,493 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | CC(C)(C)c1ccc(O)c(N)c1 | COC(=O)c1cc(O)cc(Nc2nc(Nc3cc(C(C)(C)C)ccc3O)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)c1 | sEH | 0 |
293,477,379 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cl.NCC1CCCC2(CCC2)C1O | Cc1ccccc1-c1csc(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
183,681,588 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(NCc4ccc[nH]c4=O)nc(Nc4ccc(C(=O)N[Dy])c(C(F)(F)F)c4)n3)sc2c1 | BRD4 | 0 |
226,678,058 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Cl.NCC1CC2(C1)CC2(F)F | CC1(C)CC(CCNc2nc(NCC3CC4(C3)CC4(F)F)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)C(=O)N1 | sEH | 0 |
287,993,977 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | NCCc1ccc(N2CCOCC2)c(F)c1 | Cc1cc(Nc2nc(NCCc3ccc(N4CCOCC4)c(F)c3)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)n(C(C)C)n1 | HSA | 0 |
44,160,816 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC=C(Cl)Cl | Cl.NCc1nc2cc(F)ccc2o1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC=C(Cl)Cl)nc(NCc2nc3cc(F)ccc3o2)n1)C(=O)N[Dy] | BRD4 | 0 |
285,805,215 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Nc1cccc(OC(F)F)c1 | Cc1cc(Nc2nc(Nc3cccc(OC(F)F)c3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
95,520,403 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | NC/C=C/Br | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NC/C=C/Br)nc(NCC2(O)CCCC2)n1 | HSA | 0 |
231,463,614 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ncc(C(=O)N[Dy])s3)n2)nc1 | BRD4 | 0 |
99,215,731 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(NCCN3CCC(C)(F)C3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)nc1C(C)C | HSA | 0 |
234,275,634 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CC(C)(CN)C(=O)N1CCCC1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(N3CC(C(=O)N[Dy])C3)n2)sc1C | BRD4 | 0 |
138,654,398 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | COc1cncc(Nc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)n1 | sEH | 0 |
12,778,319 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c(Br)cncc1Br | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | CC(C)(C)OC(=O)CC(Nc1nc(NCc2c(Br)cncc2Br)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1)C(=O)N[Dy] | sEH | 0 |
23,207,300 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.NCc1nc2ccccc2o1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2nc3ccccc3o2)nc(NCc2cncc(Br)c2C)n1 | sEH | 0 |
100,442,328 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | Cl.NCCNC(=O)c1ccccc1F | COC1(CNc2nc(NCCNC(=O)c3ccccc3F)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)CCC1 | BRD4 | 0 |
130,825,614 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Nc1ncccc1C=O | CCC(CC)(CNc1nc(Nc2ncccc2C=O)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1)OC | BRD4 | 0 |
85,309,924 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cn1nccc1N | Cc1c([C@@H]2[C@@H](CNc3nc(Nc4ccnn4C)nc(N[C@@H](C(=O)N[Dy])C4CCCC4)n3)CC(=O)N2C)cnn1C | HSA | 0 |
240,746,728 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NCC(=O)N[Dy])nc(Nc2nccc(Cl)n2)n1 | HSA | 0 |
277,289,341 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | CC(C)(CN)C(=O)N1CCCC1 | CC(C)(CNc1nc(NCC2CC3CC2C2CC32)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1)C(=O)N1CCCC1 | HSA | 0 |
129,833,604 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cnc(C(=O)OC)cn2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
293,904,908 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2ncnc3[nH]ncc23)n1 | sEH | 0 |
24,946,274 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cccc(CN2CCCCC2)c1 | Cc1cc(Cl)ncc1N | CCc1cccc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(Nc3cnc(Cl)cc3C)n2)c1C(=O)N[Dy] | sEH | 0 |
221,209,825 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCC(C)(CC(C)C)NC(=O)c2cc(Cl)c(Cl)[nH]2)nc(Nc2cnccc2C(=O)N[Dy])n1 | HSA | 0 |
221,203,739 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | CC(C)(C)c1ocnc1CNc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(Nc2cnccc2C(=O)N[Dy])n1 | sEH | 0 |
112,117,563 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.Cl.NCc1ccncc1C(F)(F)F | O=C(N[Dy])[C@@H](Nc1nc(NCc2ccncc2C(F)(F)F)nc(Nc2cccc3ocnc23)n1)C1CC1 | BRD4 | 0 |
185,027,113 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(Nc3nc(Cl)c4cn[nH]c4n3)n2)cc1Cl | HSA | 0 |
234,482,265 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COc1cc(F)c(Cl)cc1N | Cc1cc(CN)cc(Cl)n1.Cl.Cl | COc1cc(F)c(Cl)cc1Nc1nc(NCc2cc(C)nc(Cl)c2)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
219,105,812 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | NCc1ccc2[nH]ccc2c1 | CCOCCCNc1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
191,115,835 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)n1 | HSA | 0 |
80,299,119 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | NCC1CCCCC(F)(F)C1 | O=C(N[Dy])C1(Nc2nc(NCCC3OCCc4ccccc43)nc(NCC3CCCCC(F)(F)C3)n2)CCOCC1 | BRD4 | 0 |
291,641,583 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])[C@H]1COCCN1c1nc(NCC2CC3(CC3)CO2)nc(NCC(O)c2ccncc2)n1 | BRD4 | 0 |
124,931,805 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCC2(N3CCOCC3)CC2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
191,325,367 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(NCc3nc4cc(F)ccc4o3)n2)c(F)c1 | HSA | 0 |
124,082,565 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Nc1ccc(N2CCOCC2)cc1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2cccc(-n3cncn3)c2)n1 | BRD4 | 0 |
22,220,437 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cc1nc(Cl)ccc1N | COc1nc(Br)ccc1N | CCOc1cc(Nc2nc(Nc3ccc(Cl)nc3C)nc(Nc3ccc(Br)nc3OC)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
106,851,050 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Cl.Cl.NCC#Cc1cccnc1 | CCC#CCNc1nc(NCC#Cc2cccnc2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | sEH | 0 |
72,861,742 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(Nc3ccc4c(c3)CCC4=O)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)n1 | HSA | 0 |
106,076,770 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cc1cc(N)nn1C | Cc1cccc(OCCCNc2nc(Nc3cc(C)n(C)n3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)c1C | HSA | 0 |
19,844,190 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(N)cccc1F | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(Nc2cccc(F)c2OC)nc(NC(C(=O)N[Dy])C(C)CC)n1 | BRD4 | 0 |
56,669,682 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | C=CCSCCN | COC(=O)c1cscc1N.Cl | C=CCSCCNc1nc(Nc2cscc2C(=O)OC)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
212,815,518 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C)n3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)ccc1O | BRD4 | 0 |
185,682,663 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1 | BRD4 | 0 |
214,433,704 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.NCC1CC2(C1)CC2(F)F | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCC2CC3(C2)CC3(F)F)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 | HSA | 0 |
264,400,184 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCC(C(F)F)CC2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | sEH | 0 |
21,323,677 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | CCCCC(Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(NCC2CC(=O)N(Cc3ccccc3)C2)n1)C(=O)N[Dy] | HSA | 0 |
291,994,626 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | CN(C)c1cccnc1CN | C=CCOCCCNc1nc(NCc2ncccc2N(C)C)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
62,925,499 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | NCc1cccnc1 | Cl.NCCNC(=O)c1ccno1 | Cn1cc(C[C@@H](Nc2nc(NCCNC(=O)c3ccno3)nc(NCc3cccnc3)n2)C(=O)N[Dy])c2ccccc21 | HSA | 0 |
67,253,401 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1c(Br)cncc1Br | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCc2c(Br)cncc2Br)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 0 |
227,535,814 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | N#Cc1cccc(N)n1 | N#Cc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)n1 | HSA | 0 |
47,092,902 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | NCc1nc(-c2ccsc2)no1 | COc1cc(F)c(Cl)cc1Nc1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | BRD4 | 0 |
149,377,391 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Nc1cccc(OC(F)F)c1 | CCON(CC)C(=O)CNc1nc(Nc2cccc(OC(F)F)c2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | sEH | 0 |
261,696,143 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Nc1ccnc(-c2ccccc2)c1 | COCc1ccc(Nc2nc(Nc3ccnc(-c4ccccc4)c3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)cc1 | sEH | 0 |
48,425,483 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1nc2ccccc2o1 | Cc1cc(Br)c(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3nc4ccccc4o3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
129,497,332 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCC(=O)NC1CCC1 | O=C(CNc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1)NC1CCC1 | HSA | 0 |
193,459,566 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NCCOCC(F)F)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)nc1Cl | BRD4 | 0 |
275,077,181 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cn1nnc(CN)c1C(F)F | C=C(C)COCCN.Cl | C=C(C)COCCNc1nc(NCc2nnn(C)c2C(F)F)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | sEH | 0 |
293,216,185 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | NCc1nccs1 | CN1C(=O)Cc2cc(CNc3nc(NCc4nccs4)nc(N4Cc5ccccc5C[C@@H]4C(=O)N[Dy])n3)ccc21 | HSA | 0 |
41,277,465 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Nc1ccc2c(c1)oc1ccccc12 | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3cn[nH]c3c2)nc(Nc2ccc3c(c2)oc2ccccc23)n1 | BRD4 | 0 |
90,553,875 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | CCn1cc2cc(Nc3nc(NCc4cc(C)nc(Cl)c4)nc(N[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)C(=O)N[Dy])n3)ccc2n1 | BRD4 | 0 |
8,357,444 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(CO)CC2C=CC1C2 | CC1(C)CC(CCN)C(=O)N1.Cl | C=CCC[C@@H](Nc1nc(NCCC2CC(C)(C)NC2=O)nc(NCC2(CO)CC3C=CC2C3)n1)C(=O)N[Dy] | sEH | 0 |
164,212,936 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCc3c(Br)cncc3Br)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)c1 | HSA | 0 |
61,424,607 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | CC(C)c1nc(N)sc1Br | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(Nc2nc(C(C)C)c(Br)s2)nc(Nc2c(C)ccnc2Cl)n1 | BRD4 | 0 |
290,133,586 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(NCc3oc4ccc(F)cc4c3C)nc(N3CC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
161,929,787 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Cn1ccnc1Nc1nc(NCc2ccc(-c3nnn[nH]3)cc2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | sEH | 0 |
195,671,311 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc(Cl)s1 | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnc(Cl)s3)nc(Nc3ncnc4[nH]cnc34)n2)cn1 | HSA | 0 |
103,303,115 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | NCC1(O)CC1 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCC2(O)CC2)nc(Nc2ccc(Cl)c(F)c2)n1 | sEH | 0 |
167,497,258 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cc1 | HSA | 0 |
96,736,576 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cl.Cl.NCCNC(=O)c1cnccn1 | O=C(NCCNc1nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1)c1cnccn1 | HSA | 0 |
269,651,411 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Nc1cncc(F)c1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCC2(F)CCOC2)nc(Nc2cncc(F)c2)n1)N[Dy] | sEH | 0 |
157,166,085 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCCCCOc4ccccc4OC)nc(Nc4cc(Br)c(Cl)cc4C(=O)N[Dy])n3)n2n1 | BRD4 | 0 |
138,396,058 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CC(C)(C)c1nnc(CNc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)s1 | HSA | 0 |
65,823,333 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1nccnc1Br | Cc1sc(CCNc2nc(Nc3nccnc3Br)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)nc1-c1ccccc1 | BRD4 | 0 |
69,680,495 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1nc(Cl)ccc1Cl | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(Nc3nc(Cl)ccc3Cl)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)C1=O | sEH | 0 |
63,405,221 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC1(CN)CCC1 | Nc1n[nH]c2cc(F)ccc12 | COC1(CNc2nc(Nc3n[nH]c4cc(F)ccc34)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)CCC1 | sEH | 0 |
282,155,781 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(Nc2ncccc2CO)nc(Nc2ncnc3[nH]ncc23)n1 | BRD4 | 0 |
34,888,439 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | CC(C)(C#N)c1ccc(N)cc1 | Cc1ccc(CN)nc1C.Cl.Cl | COc1ccc(C[C@H](Nc2nc(NCc3ccc(C)c(C)n3)nc(Nc3ccc(C(C)(C)C#N)cc3)n2)C(=O)N[Dy])cc1OC | sEH | 0 |
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