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 |
|---|---|---|---|---|---|---|
10,602,801 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c[nH]c2ccccc12 | COc1ccnc(N)n1 | C=CC[C@H](Nc1nc(NCc2c[nH]c3ccccc23)nc(Nc2nccc(OC)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
207,426,799 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2cnc(C)cn2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 0 |
73,762,032 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc2nccnc2c1Br | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCCC2CSC2)nc(Nc2ccc3nccnc3c2Br)n1 | BRD4 | 0 |
266,484,190 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NC[C@@H]1CCC(=O)N1 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2cnc3n2CCOC3)nc(NC[C@@H]2CCC(=O)N2)n1)N[Dy] | HSA | 0 |
130,759,924 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1cc(-c2ccccc2)[nH]n1 | CC(C)(C#N)c1ccc(Nc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)cc1 | HSA | 0 |
197,348,375 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Cl.NCc1ncon1 | CN1CCN(C(=O)CNc2nc(NCc3ncon3)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)CC1 | sEH | 0 |
236,305,226 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(Nc4cccc(CN5CCCCC5)c4)nc(N4Cc5ccccc5C4C(=O)N[Dy])n3)ccc21 | sEH | 0 |
55,849,238 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1ccccc1OCCCCN | NCC1(CO)CCOC1 | COc1ccccc1OCCCCNc1nc(NCC2(CO)CCOC2)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | sEH | 0 |
259,448,375 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Nc1cc(Cl)c(O)c(Cl)c1 | CN1CCN(Cc2ccc(Nc3nc(Nc4cc(Cl)c(O)c(Cl)c4)nc(N[C@H](CC(=O)N[Dy])c4cccc([N+](=O)[O-])c4)n3)cc2C(F)(F)F)CC1 | sEH | 0 |
152,170,310 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | NCc1ccsc1 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2ccsc2)nc(NCC2(Cc3ccccc3)CC2)n1 | sEH | 0 |
61,367,177 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(NCc2cnc(F)cc2C)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | sEH | 0 |
7,450,512 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)cc1F | Cl.Cl.NCCn1cccnc1=O | C=CCC(Nc1nc(NCCn2cccnc2=O)nc(Nc2ccc(F)cc2F)n1)C(=O)N[Dy] | BRD4 | 0 |
213,021,088 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCC2CCCOC2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | HSA | 0 |
283,831,804 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Nc1ccc2nsnc2c1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCC2CCCC2)nc(Nc2ccc3nsnc3c2)n1 | HSA | 0 |
55,600,490 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(C)(C)c1nnc(CN)s1.Cl | Cn1c(N)cc(=O)n(C)c1=O | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3nnc(C(C)(C)C)s3)nc(Nc3cc(=O)n(C)c(=O)n3C)n2)cc1 | sEH | 0 |
126,473,349 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Nc1nc(F)nc2nc[nH]c12 | CCN1C(=O)C[C@H](CNc2nc(Nc3nc(F)nc4nc[nH]c34)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)[C@H]1c1ccncc1 | BRD4 | 0 |
218,809,786 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1cc(F)ccn1 | O=C(N[Dy])c1cc(Nc2nc(Nc3cc(F)ccn3)nc(Nc3ccc(F)cc3Cl)n2)ccn1 | HSA | 0 |
29,111,165 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCCc2coc3ccccc23)nc(Nc2c(C(=O)N[Dy])ccc(F)c2OC)n1 | sEH | 0 |
72,206,961 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cc1C(F)(F)F | NCC1CCCn2ccnc21 | COc1ncc(Nc2nc(NCC3CCCn4ccnc43)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 0 |
29,145,243 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccccc2N2CCOCC2)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1 | BRD4 | 0 |
23,456,400 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | CS(=O)(=O)c1ccc(N)cc1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2ccc(S(C)(=O)=O)cc2)n1 | BRD4 | 0 |
202,632,917 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(Nc3ncco3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
33,748,404 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1nccc(-c2cccnc2)n1 | Cl.NCc1ccsc1C(F)(F)F | COc1cc(Nc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3nccc(-c4cccnc4)n3)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
16,256,208 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1cccnc1[N+](=O)[O-] | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(Nc3cccnc3[N+](=O)[O-])n2)[C@H](C(=O)N[Dy])C1 | BRD4 | 0 |
213,767,701 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3ccccc3COC)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)cc1 | HSA | 0 |
80,696,910 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | CC(O)CCN | CC(O)CCNc1nc(NCCN2CCC(C)(F)C2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | BRD4 | 0 |
181,085,673 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(NCc3c(F)ccc(F)c3OC)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)cc1O | BRD4 | 0 |
37,653,971 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCNC(=O)c1ccccc1F | NCC1(O)CC1 | COc1ccc([C@H](Nc2nc(NCCNC(=O)c3ccccc3F)nc(NCC3(O)CC3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
67,900,130 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1c(N)cccc1Br | Cc1cc(CNc2nc(Nc3ccc(C#N)cc3C(=O)N[Dy])nc(Nc3cccc(Br)c3C)n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 0 |
209,482,502 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | Cl.NCc1ccc[nH]c1=O | COc1ncc(Nc2nc(NCc3ccc[nH]c3=O)nc(Nc3cccc(C(=O)N[Dy])c3)n2)cn1 | sEH | 0 |
189,377,556 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | Cl.NCC1Cc2ccccc2NC1=O | O=C(N[Dy])c1ccc(Nc2nc(NCC3Cc4ccccc4NC3=O)nc(Nc3ccc(Cl)cc3F)n2)c(C(F)(F)F)c1 | BRD4 | 0 |
178,941,972 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | CC(C)(C#N)c1ccc(N)cc1 | COc1ccc(Nc2nc(Nc3ccc(C(C)(C)C#N)cc3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)cc1[N+](=O)[O-] | BRD4 | 0 |
227,429,140 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCc4ccccc4CS(=O)(=O)N4CCOCC4)nc(Nc4ncnc5[nH]cnc45)n3)sc2c1 | HSA | 0 |
12,838,470 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)ccc1F | Cc1cc(C#N)c(N)s1 | Cc1cc(C#N)c(Nc2nc(Nc3cc(Cl)ccc3F)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
14,996,729 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Nc1cc[nH]c(=O)c1 | CC(C)(C)OC(=O)N1CCN(c2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3cc[nH]c(=O)c3)n2)C1C(=O)N[Dy] | sEH | 0 |
224,519,542 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Nc1cnc(Cl)c(Cl)c1 | CC1CN(c2cc(CNc3nc(Nc4cnc(Cl)c(Cl)c4)nc(Nc4nc(Cl)ccc4C(=O)N[Dy])n3)ccn2)CCO1 | HSA | 0 |
58,051,246 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1ncnc2[nH]ncc12 | Cc1ccc(Nc2nc(NCC3CCCC3NS(C)(=O)=O)nc(Nc3ncnc4[nH]ncc34)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
12,724,768 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(O)CCCC1 | Cl.NCC1CC2(C1)CC2(F)F | CC(C)(C)OC(=O)CC(Nc1nc(NCC2CC3(C2)CC3(F)F)nc(NCC2(O)CCCC2)n1)C(=O)N[Dy] | HSA | 0 |
274,913,700 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cc1cc(N)ccn1 | Nc1cccnc1F | Cc1cc(Nc2nc(Nc3cccnc3F)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)ccn1 | BRD4 | 0 |
35,419,534 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.NCC1C=CCC1 | Nc1nc2c(Br)cccc2s1 | COc1ccc(C[C@H](Nc2nc(NCC3C=CCC3)nc(Nc3nc4c(Br)cccc4s3)n2)C(=O)N[Dy])cc1OC | HSA | 0 |
58,193,690 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1sc(C)c(CN)c1Br.Cl | Nc1nc(Cl)c2[nH]cnc2n1 | Cc1ccc(Nc2nc(NCc3c(C)sc(C)c3Br)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
199,678,239 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cc1ccc(C#N)cc1N | COc1ncccc1Nc1nc(Nc2cc(C#N)ccc2C)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1 | BRD4 | 0 |
275,872,578 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Nc1ccc2c(c1)oc1ccccc12 | COc1cc(Br)ccc1Nc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
262,251,833 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NCC[C@@H]3COC[C@H]3O)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)cc1 | sEH | 0 |
49,362,449 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Nc1nc2c(s1)COCC2 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(Nc2nc3c(s2)COCC3)nc(Nc2cccc(F)c2C)n1 | sEH | 0 |
199,513,732 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | Nc1cccc(N2CCOCC2)c1 | CN(C)c1cccnc1CNc1nc(Nc2cccc(N3CCOCC3)c2)nc(Nc2ccc(Cl)nc2C(=O)N[Dy])n1 | HSA | 0 |
60,071,056 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CN1CC2(CCC1CN)CC2.Cl.Cl | Nc1cc(=O)[nH]c(=O)[nH]1 | Cc1cccc(Nc2nc(NCC3CCC4(CC4)CN3C)nc(Nc3cc(=O)[nH]c(=O)[nH]3)n2)c1C(=O)N[Dy] | HSA | 0 |
244,036,677 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | Nc1ccc(Cl)nc1Cl | C#CCOc1ccc(CNc2nc(Nc3ccc(Cl)nc3Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cc1 | BRD4 | 0 |
141,663,028 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCc2nnc(C(C)(C)C)s2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | HSA | 0 |
225,021,440 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | sEH | 0 |
86,386,028 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.Cn1nnc(CN)c1C(F)F | CSc1ccc(CNc2nc(NCc3nnn(C)c3C(F)F)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)cc1C#N | sEH | 0 |
5,424,082 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nccc(-c2cccnc2)n1 | Cl.NCCS(=O)(=O)C1CCOCC1 | C#CC[C@H](Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(Nc2nccc(-c3cccnc3)n2)n1)C(=O)N[Dy] | HSA | 0 |
230,359,347 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(NCCc2nnc3c(=O)[nH]ccn23)n1 | BRD4 | 0 |
182,842,452 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3ccc(Cl)nc3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)c1 | BRD4 | 0 |
25,332,744 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COc1ccc([N+](=O)[O-])c(N)n1 | CC1(C)CC(CN)C(C)(C)O1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
234,207,638 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ncc([N+](=O)[O-])cn1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(Nc3ncc([N+](=O)[O-])cn3)nc(N3CCC(C(=O)N[Dy])C3)n2)CC1=O | sEH | 0 |
52,410,312 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | COCC1(CN)CCCCC1 | CCOC(CNc1nc(NCC2(COC)CCCCC2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1)CN(C)C | BRD4 | 0 |
116,273,902 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCc3c[nH]c4ccccc34)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)c1 | HSA | 0 |
93,362,596 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCCC3CCOC3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)c1 | HSA | 0 |
200,797,160 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cl.NCc1ncon1 | Cc1c(CNc2nc(NCc3ncon3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)oc2ccc(F)cc12 | sEH | 0 |
224,404,579 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Nc1nc(C2CC2)cs1 | O=C(N[Dy])c1sc(Nc2nc(Nc3ncc([N+](=O)[O-])cn3)nc(Nc3nc(C4CC4)cs3)n2)nc1C(F)(F)F | HSA | 0 |
243,993,941 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2nc(F)cc(F)n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 0 |
22,278,682 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cc1cnc(N)s1 | CCOc1cc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(Nc3ncc(C)s3)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
53,518,519 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CCSCCN.Cl | Nc1n[nH]c2cc(F)ccc12 | CCSCCNc1nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)nc(Nc2n[nH]c3cc(F)ccc23)n1 | HSA | 0 |
61,014,668 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | C#Cc1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1 | sEH | 0 |
265,429,235 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Nc1cc(=O)[nH]c(=O)[nH]1 | Cn1ccnc1Nc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 0 |
67,750,557 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(=O)c1scnc1N | COc1ccnc(N)n1 | COC(=O)c1scnc1Nc1nc(Nc2nccc(OC)n2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
232,592,113 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCC(=O)NC3(C#N)CC3)nc(N3CCCC3C(=O)N[Dy])n2)n1 | HSA | 0 |
239,805,457 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Cc1ccnc(N)c1 | CCOc1cc(Nc2nc(NCC(=O)N[Dy])nc(Nc3cc(C)ccn3)n2)ccn1 | HSA | 0 |
103,910,464 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cl.NCCC(=O)NCc1ccccc1 | Cc1ccnc(Cl)c1Nc1nc(NCCC(=O)NCc2ccccc2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 0 |
38,543,155 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | NCc1cnc(-c2ccccc2)s1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCC(=O)Nc2ncccc2C)nc(NCc2cnc(-c3ccccc3)s2)n1 | HSA | 0 |
224,676,682 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2cc(Cl)c(F)cc2OC)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | HSA | 0 |
10,552,455 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC12CC=CC(C1)OC2 | Nc1cnc(Cl)cn1 | C=CC[C@H](Nc1nc(NCC23CC=CC(C2)OC3)nc(Nc2cnc(Cl)cn2)n1)C(=O)N[Dy] | BRD4 | 0 |
26,683,127 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.N#Cc1ccc(CN)nc1 | COc1cccc(N)n1 | COC(=O)CC(Nc1nc(NCc2ccc(C#N)cn2)nc(Nc2cccc(OC)n2)n1)C(=O)N[Dy] | sEH | 0 |
218,210,234 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | NCc1cccnc1OC(F)F | CS(=O)(=O)c1ccc(Nc2nc(NCc3cccnc3OC(F)F)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)cc1F | sEH | 0 |
168,203,231 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cc1cccc(N)c1Cl | Cc1cnc(Nc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3cccc(C)c3Cl)n2)cn1 | sEH | 0 |
185,787,810 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(NCC3CCOCC34CCCC4)n2)cc1F | BRD4 | 0 |
88,166,596 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2cnc(Br)cn2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
233,454,852 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CS(=O)(=O)NC1CCCC1CN.Cl | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | CS(=O)(=O)NC1CCCC1CNc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(N2CCC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
90,109,617 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC[C@@H](O)C1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCCN4CC[C@@H](O)C4)nc(N[C@@H](CCC4CCCCC4)C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
93,170,139 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Cl.NCC1CC12CCOCC2 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC2CCCOC2)nc(NCC2CC23CCOCC3)n1 | BRD4 | 0 |
241,006,170 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | NCc1nc(-c2ccsc2)no1 | COc1c(F)cccc1Nc1nc(NCc2nc(-c3ccsc3)no2)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | BRD4 | 0 |
8,003,199 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)nn1C | NCc1ccc(CN2CCCC2=O)cc1 | C=CCC[C@@H](Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cc(C)n(C)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
111,912,577 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | COc1ncccc1N | COc1ncccc1Nc1nc(NC[C@]2(CO)COC[C@H]3CCCN32)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | HSA | 0 |
284,730,735 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | Nc1cc(=O)[nH]c(=S)[nH]1 | Cc1cc(Nc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)nnc1Cl | BRD4 | 0 |
119,827,140 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2ncncc2Br)n1 | BRD4 | 0 |
124,113,037 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(Nc3ccnc(Cl)n3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)nn1 | HSA | 0 |
158,153,082 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cs1 | Cn1cc(-c2ccccc2CN)cn1 | COC(=O)c1cc(Nc2nc(NCc3ccccc3-c3cnn(C)c3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)cs1 | BRD4 | 0 |
158,977,718 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(Nc2ccnc(-c3ccccc3)c2)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 0 |
265,352,702 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | NCc1ccsc1Br | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCCNC(=O)c2ccn[nH]2)nc(NCc2ccsc2Br)n1)N[Dy] | sEH | 0 |
154,502,998 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])c1cccc(I)c1Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 0 |
143,336,104 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | Nc1cn[nH]c1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(NCCOCC(F)F)nc(Nc2cn[nH]c2)n1 | HSA | 0 |
175,206,660 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Nc1ncc[nH]c1=O | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(Nc2ncc[nH]c2=O)n1 | BRD4 | 0 |
37,937,999 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(Cl)cc1F | Cl.NCc1cscc1C(F)(F)F | COc1ccc([C@H](Nc2nc(NCc3cscc3C(F)(F)F)nc(Nc3ccc(Cl)cc3F)n2)C(=O)N[Dy])cc1 | sEH | 0 |
27,806,003 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC1CCCOC1 | Cc1ccc(CN)c(OC2CCOC2)c1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(C)cc3OC3CCOC3)nc(NCC3CCCOC3)n2)c1 | sEH | 0 |
108,608,044 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(NCC4CCCCC(F)(F)C4)nc(N[C@@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)CCCO2)cn1 | HSA | 0 |
246,259,054 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | NCc1ccccc1CN1CCCC1=O | CC(C)(CCC#N)CNc1nc(NCc2ccccc2CN2CCCC2=O)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | HSA | 0 |
122,735,569 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Nc1cncc(Cl)n1 | N#Cc1ncc(Nc2nc(Nc3cncc(Cl)n3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
241,670,490 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(COC[C@H]1CCCN1c1nc(Nc2ccc(Cl)nc2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1)N[Dy] | BRD4 | 0 |
138,556,058 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | COc1ccc(C)nc1CN.Cl.Cl | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2nc(C)ccc2OC)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | sEH | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.