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 |
|---|---|---|---|---|---|---|
75,547,831 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | COC(=O)c1ccc(N)cc1OC | COC(=O)c1ccc(Nc2nc(Nc3cc(C)c(Cl)cn3)nc(NC3(C(=O)N[Dy])CC3)n2)cc1OC | HSA | 0 |
192,162,579 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | NCCC1CCOC1 | Cc1cccnc1NC(=O)CCNc1nc(NCCC2CCOC2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | BRD4 | 0 |
269,675,905 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Nc1n[nH]c2cc(F)ccc12 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCC2CNC(=O)C2)nc(Nc2n[nH]c3cc(F)ccc23)n1)N[Dy] | HSA | 0 |
129,025,112 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc(CC2COC(=O)N2)cc1 | O=C1NC(Cc2ccc(Nc3nc(NCC=Cc4cccnc4)nc(N[C@H]4C=C[C@@H](C(=O)N[Dy])C4)n3)cc2)CO1 | sEH | 0 |
159,733,382 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | sEH | 0 |
268,084,311 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CN)CCC2(CC1)OCCO2 | NCc1nc2c(s1)CCCC2 | CC1(CNc2nc(NCc3nc4c(s3)CCCC4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)CCC2(CC1)OCCO2 | BRD4 | 0 |
118,134,055 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NCCc2nc3c(s2)COCC3)nc(NCCn2cc(C3CC3)nn2)n1 | HSA | 0 |
138,447,496 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | COC(=O)c1nc(N)sc1Br | CCC#CCNc1nc(Nc2nc(C(=O)OC)c(Br)s2)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | HSA | 0 |
164,003,885 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(NCCC2CC2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | sEH | 0 |
293,033,301 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ncc(Cl)cc3Cl)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)ccc1=O | BRD4 | 0 |
16,062,385 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | NCc1cccc(C(F)(F)F)c1 | Cl.NCCNC(N)=O | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCCNC(N)=O)nc(NCc3cccc(C(F)(F)F)c3)n2)[C@H](C(=O)N[Dy])C1 | HSA | 0 |
71,498,807 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(CC[C@H](Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1)C(=O)N[Dy])OC1CCCCC1 | sEH | 0 |
250,143,253 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(NCc3cnoc3C3CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1 | HSA | 0 |
29,519,151 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | Nc1ccc(N2CCOCC2=O)cc1 | CCOC(=O)c1cccnc1Nc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)n1 | BRD4 | 0 |
173,105,250 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Nc1cc(F)c(F)c(F)c1 | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2ccc3cn[nH]c3c2)n1 | BRD4 | 0 |
30,584,575 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CC1=CCN(CCN)CC1.Cl.Cl | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(NCCN3CC=C(C)CC3)nc(Nc3cnc(OC)cc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
86,135,785 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | COc1c(N)cccc1F | COc1c(F)cccc1Nc1nc(NCCCCC2(C)OCCO2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | HSA | 0 |
189,263,923 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2ccc(C(=O)N[Dy])cc2C(F)(F)F)n1 | HSA | 0 |
92,849,352 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | COc1nc(Br)ccc1N | COc1cc(Nc2nc(Nc3ccc(Br)nc3OC)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
102,397,318 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2nccs2)nc(N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 0 |
168,718,755 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1 | BRD4 | 0 |
30,362,380 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | Nc1ncnc2c1ncn2C1CCCCO1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1 | HSA | 0 |
294,601,984 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nccnc1N | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(Nc3nccnc3C)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)c(F)c1 | HSA | 0 |
145,004,598 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cl.NCc1cc2ccccc2[nH]c1=O | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | BRD4 | 0 |
281,083,663 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Cc1sc(CN)nc1C(C)C | C#CCOc1cccc(CNc2nc(NCc3nc(C(C)C)c(C)s3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
236,889,536 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCCC(=O)Nc3ccncc3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)n[nH]1 | sEH | 0 |
71,828,376 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1ccncc1Cl | Nc1cc[nH]c(=O)c1 | O=C(CC[C@H](Nc1nc(Nc2cc[nH]c(=O)c2)nc(Nc2ccncc2Cl)n1)C(=O)N[Dy])OC1CCCCC1 | BRD4 | 0 |
37,780,552 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC1(N2CCOCC2)CC1 | Nc1ccc2c(c1)C(O)CCC2 | COc1ccc([C@H](Nc2nc(NCC3(N4CCOCC4)CC3)nc(Nc3ccc4c(c3)C(O)CCC4)n2)C(=O)N[Dy])cc1 | HSA | 0 |
110,494,273 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCC4(N5CCOCC5)CCOCC4)nc(N[C@@H]4CC[C@H](C(=O)N[Dy])C4)n3)ccc21 | HSA | 0 |
79,479,020 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2nc(-c3cccnc3)cs2)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | sEH | 0 |
130,078,649 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(Nc3ccc([N+](=O)[O-])c(C)n3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)c1 | sEH | 0 |
70,658,470 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(N2CCOCC2)cn1 | Cl.Cl.NCc1nccn1-c1ccccc1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3ccc(N4CCOCC4)cn3)n2)c1 | HSA | 0 |
103,275,411 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
191,513,809 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)c(F)c1 | HSA | 0 |
36,941,849 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2ccc(OC)cc2C(=O)N[Dy])nc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1 | sEH | 0 |
222,908,293 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCCc4nc5c(s4)COCC5)nc(NCc4cnc5n4CCOC5)n3)n2)cc1 | HSA | 0 |
198,087,977 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | sEH | 0 |
86,305,042 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | CN(C)C(=O)C1CCC(CN)O1.Cl | COc1cc(CNc2nc(NCC3CCC(C(=O)N(C)C)O3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)c2ccccc2n1 | HSA | 0 |
47,856,594 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCC2(CS(C)(=O)=O)CCOCC2)nc(Nc2ccncc2Cl)n1 | BRD4 | 0 |
122,702,175 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(Nc3ccc4c(ccn4C)c3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
173,951,312 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4cc(F)c(F)cc4C(=O)N[Dy])nc(NC4COC4)n3)n2n1 | sEH | 0 |
93,105,825 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2cn[nH]c2)nc(NCC2(OCCO)CCS(=O)(=O)C2)n1 | BRD4 | 0 |
122,798,872 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cl.NCc1cscc1C(F)(F)F | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(NCc2cscc2C(F)(F)F)n1 | HSA | 0 |
95,814,604 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | COc1cc(CN)c2ccccc2n1 | COc1cc(CNc2nc(Nc3nc(-c4cccnc4)cs3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c2ccccc2n1 | HSA | 0 |
115,326,118 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | CC(C)(C)c1ccc(O)c(N)c1 | CC(C)(C)c1ccc(O)c(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)c1 | HSA | 0 |
111,130,930 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | C=C(Cl)CNc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | HSA | 0 |
259,551,440 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COc1ccc(CN)cc1C#N.Cl | COC1(C(F)(F)CN)CCOCC1.Cl | COc1ccc(CNc2nc(NCC(F)(F)C3(OC)CCOCC3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc1C#N | sEH | 0 |
19,640,139 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CCC(C)C(Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)n1)C(=O)N[Dy] | BRD4 | 0 |
46,759,364 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | NCc1ccccc1CN1CCCC1=O | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(Nc2cccnc2F)n1 | sEH | 0 |
40,530,487 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | COCC1(CNc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)CCCCC1 | HSA | 0 |
160,122,981 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])c1cc(Br)cc(Nc2nc(Nc3ccsc3)nc(Nc3ncc([N+](=O)[O-])cn3)n2)c1 | BRD4 | 0 |
28,276,021 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1nc(Cl)cc(Cl)n1 | N#Cc1ccc(N)cc1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(C#N)cc3)nc(Nc3nc(Cl)cc(Cl)n3)n2)c1 | HSA | 0 |
100,190,429 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(Nc2ncc(Cl)c(Cl)n2)n1 | sEH | 0 |
293,681,681 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | O=C(NCCNc1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1)c1ccc(Cl)cc1 | sEH | 0 |
292,226,345 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | NCC1CS(=O)(=O)c2ccccc21 | COc1cc(F)c(Cl)cc1Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
120,359,191 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCc4nnc5n4CCOCC5)nc(N[C@H](Cc4ccc(C(F)(F)F)cc4)C(=O)N[Dy])n3)cc2)ccn1 | HSA | 0 |
47,067,684 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | COCC1(CNc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)CCCCC1 | BRD4 | 0 |
107,289,392 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCc2n[nH]c(=O)n2C)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | sEH | 0 |
92,412,417 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NCC1(CO)CC2C=CC1C2 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | BRD4 | 0 |
216,659,443 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)s1 | HSA | 0 |
144,831,753 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | Nc1ccc(N2CCOCC2=O)cc1 | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(Nc3ccc(N4CCOCC4=O)cc3)nc(Nc3cnccn3)n2)c1Cl | BRD4 | 0 |
263,243,259 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | Cl.NC1CCC(=O)CC1 | Cn1cc(-c2ccccc2CNc2nc(NC3CCC(=O)CC3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)cn1 | BRD4 | 0 |
172,023,250 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3cccc(-n4cncn4)c3)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
216,661,845 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCc2cnc(-c3ccccc3)s2)nc(Nc2ccc([N+](=O)[O-])c(F)c2)n1 | BRD4 | 0 |
153,606,879 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | Nc1ccc2nsnc2c1 | O=C(O)c1c(I)c(Nc2nc(Nc3ccc4nsnc4c3)nc(Nc3nnc(S)s3)n2)c(I)c(C(=O)N[Dy])c1I | BRD4 | 0 |
83,750,431 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)CCCC4=O)n2)cc1CN1CCOCC1 | HSA | 0 |
18,982,546 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Cn1c(=O)cc(N)[nH]c1=O | CC(OC(C)(C)C)C(Nc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2cc(=O)n(C)c(=O)[nH]2)n1)C(=O)N[Dy] | HSA | 0 |
261,059,664 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.Nc1ccc2cccnc2c1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(C[C@@H](Nc1nc(NCc2ccc3scnc3c2)nc(Nc2ccc3cccnc3c2)n1)c1cccs1)N[Dy] | BRD4 | 0 |
289,672,426 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@H]1CCCCN1c1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | HSA | 0 |
95,203,644 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Nc1nc2ccccc2o1 | Cc1cnc(Cl)nc1Nc1nc(Nc2nc3ccccc3o2)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
23,405,913 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | COC(=O)c1cc(OC)c(OC)cc1N | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(Nc2cc(OC)c(OC)cc2C(=O)OC)n1 | BRD4 | 0 |
74,026,869 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1ccc(Cl)cc1F | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(Nc2nc(-c3ccc(F)cc3)cs2)nc(Nc2ccc(Cl)cc2F)n1 | BRD4 | 0 |
232,679,731 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(N3CCCC3C(=O)N[Dy])n2)o1 | HSA | 0 |
230,272,502 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Nc1ccc(-c2ncc[nH]2)cc1 | Cc1ccc(Nc2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)cc1Br | sEH | 0 |
88,031,261 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | NCCc1ncc(Br)s1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCCc2ncc(Br)s2)nc(Nc2ccc(-c3cnco3)cc2)n1 | sEH | 0 |
163,041,202 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Nc1cc2cccnc2c2ncccc12 | N#Cc1cccc(Nc2nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)nc(Nc3cc4cccnc4c4ncccc34)n2)n1 | HSA | 0 |
195,125,289 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1nc2ccc(Cl)cc2o1 | CCOC(=O)c1cnc(Nc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3nc4ccc(Cl)cc4o3)n2)cn1 | BRD4 | 0 |
172,779,426 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
37,624,149 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC=C(Cl)Cl | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCC=C(Cl)Cl)nc(N[C@H](C(=O)N[Dy])c2ccc(OC)cc2)n1 | BRD4 | 0 |
62,830,003 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | NCC(O)COc1ccccc1Br | Nc1ccc2nsnc2c1 | Cn1cc(C[C@@H](Nc2nc(NCC(O)COc3ccccc3Br)nc(Nc3ccc4nsnc4c3)n2)C(=O)N[Dy])c2ccccc21 | HSA | 0 |
114,665,149 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | Nc1cc(-c2cccc(Br)c2)no1 | COc1cccc(-c2cc(Nc3nc(Nc4cc(-c5cccc(Br)c5)no4)nc(N[C@H](C(=O)N[Dy])c4ccsc4)n3)on2)c1 | HSA | 0 |
95,695,640 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Nc1nc2ccccc2s1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccc(F)cn2)nc(Nc2nc3ccccc3s2)n1 | sEH | 0 |
159,097,920 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1cccc(N2CCOCC2)c1 | CC(C)(C)c1nnc(CNc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3cccc(N4CCOCC4)c3)n2)s1 | BRD4 | 0 |
228,187,990 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | NCC1(C2CC2)CCCO1 | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NC[C@@H]5CCO[C@H]5c5cn[nH]c5)nc(NCC5(C6CC6)CCCO5)n4)[nH]c(=O)c3n2)cc1 | HSA | 0 |
75,230,486 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Nc1ccc(N2CCOCC2=O)cc1 | CC(CNc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(NC2(C(=O)N[Dy])CC2)n1)Oc1ccc(Cl)cc1 | sEH | 0 |
174,496,446 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | NCc1cccc(C(F)(F)F)n1 | COC(=O)c1cc(Nc2nc(NCc3cccc(C(F)(F)F)n3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)ccc1F | BRD4 | 0 |
103,130,870 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cl.NCCNC(=O)c1ccccc1F | O=C1CSC(Nc2nc(NCCNC(=O)c3ccccc3F)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)=N1 | sEH | 0 |
191,852,385 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | COc1cccc(N)c1F | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3O)nc(Nc3cccc(OC)c3F)n2)c1 | BRD4 | 0 |
174,615,994 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cc1C(F)(F)F | Cc1ccc(CN)nc1C.Cl.Cl | COc1ncc(Nc2nc(NCc3ccc(C)c(C)n3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
283,008,030 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2nc3c(s2)COCC3)n1 | BRD4 | 0 |
274,310,405 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(C[C@H](Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1)c1ccc(F)cc1)N[Dy] | sEH | 0 |
107,593,751 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(NCc3ccnc(-n4cncn4)c3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
156,152,237 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | Nc1ccc2nsnc2c1 | Cc1cc(F)cc(Nc2nc(Nc3ccc4nsnc4c3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)c1 | sEH | 0 |
1,424,710 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1nc2ccc(Cl)cc2o1 | C#CC[C@@H](Nc1nc(NCc2oc3ccc(F)cc3c2C)nc(Nc2nc3ccc(Cl)cc3o2)n1)C(=O)N[Dy] | HSA | 0 |
134,500,438 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cl.NCc1csc(=O)[nH]1 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCc2ccc[n+]([O-])c2)nc(NCc2csc(=O)[nH]2)n1 | HSA | 0 |
91,448,274 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(Nc2nc(-c3ccc(Cl)cc3)cs2)nc(Nc2ncnc(Cl)c2Cl)n1 | BRD4 | 0 |
204,352,066 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOC1CCS(=O)(=O)C1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | O=C(N[Dy])c1cc(Nc2nc(NCCOC3CCS(=O)(=O)C3)nc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2)ccc1[N+](=O)[O-] | HSA | 0 |
90,642,351 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | NCc1nc2ccccc2s1 | COCCNC(=O)CNc1nc(NCc2nc3ccccc3s2)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | BRD4 | 0 |
193,113,016 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | CS(=O)CC(O)CN.Cl | COc1ccc(O)c(Nc2nc(NCC(O)CS(C)=O)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)c1 | HSA | 0 |
42,970,825 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Nc1ccc2ncccc2c1 | CSc1ncc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3ccc4ncccc4c3)n2)c(C(=O)N[Dy])n1 | HSA | 0 |
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