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 |
|---|---|---|---|---|---|---|
23,066,182 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cl.Cl.NCc1nc2c(s1)CCC2 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2cccc(C(=O)OC)n2)n1 | HSA | 0 |
214,966,519 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | C=CCOCCN | C=CCOCCNc1nc(NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | HSA | 0 |
188,427,646 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Cl.NCC1(F)CCCCC1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3(F)CCCCC3)nc(Nc3nc(-c4cccnc4)cs3)n2)cc1 | HSA | 0 |
106,261,893 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cl.Nc1cc(O)ccn1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NCCC2CCCC2(F)F)nc(Nc2cc(O)ccn2)n1 | BRD4 | 0 |
250,618,391 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | NCc1cc(C(F)F)on1 | CC(C)(CCC#N)CNc1nc(NCc2cc(C(F)F)on2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 0 |
167,093,847 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | Cc1cccc2oc(CCNc3nc(Nc4nc5cc([N+](=O)[O-])ccc5[nH]4)nc(Nc4cc(C(=O)N[Dy])ccc4Cl)n3)nc12 | BRD4 | 0 |
22,318,884 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.Cn1cc(N)ccc1=O | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc(OCC)c(C(=O)N[Dy])cc2Cl)n1 | BRD4 | 0 |
21,284,461 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CC1 | Nc1ncnc(=O)[nH]1 | CCCCC(Nc1nc(NCCC2CC2)nc(Nc2ncnc(=O)[nH]2)n1)C(=O)N[Dy] | HSA | 0 |
209,308,776 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | CC(CN)c1c(Cl)cccc1Cl | CCS(=O)(=O)N1CC(CNc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(Nc3cccc(C(=O)N[Dy])c3)n2)C1 | BRD4 | 0 |
172,251,338 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
206,882,160 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(Nc3ccc4cnccc4c3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)[nH]c1=O | BRD4 | 0 |
34,045,014 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1ccc(O)c(N)c1 | CC1CN(c2cc(CN)ccn2)CCO1 | COc1ccc(O)c(Nc2nc(NCc3ccnc(N4CCOC(C)C4)c3)nc(Nc3cc(OC)ccc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
119,803,384 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | CCN1CCN(Cc2ccc(N)nc2)CC1 | CCN1CCN(Cc2ccc(Nc3nc(Nc4ncc(F)cn4)nc(N[C@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N[Dy])n3)nc2)CC1 | HSA | 0 |
71,799,536 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1cccc(N2CCCC2)c1 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
4,505,744 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CC(CCN)CC1=O | Cc1cc(N)cnc1Br | C#CC[C@H](Nc1nc(NCCC2CC(=O)N(C)C2)nc(Nc2cnc(Br)c(C)c2)n1)C(=O)N[Dy] | sEH | 0 |
229,679,225 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | sEH | 0 |
197,504,216 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Cl.NCc1cocn1 | CS(=O)(=O)NC1CCCC1CNc1nc(NCc2cocn2)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | sEH | 0 |
32,794,308 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1csc(Nc2nc(Nc3nc(C)c(C(=O)OCC)s3)nc(Nc3cc(OC)c(OC)cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
273,556,046 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CCN1CCN(Cc2ccc(N)nc2)CC1 | CC(CN)c1c(Cl)cccc1Cl | CCN1CCN(Cc2ccc(Nc3nc(NCC(C)c4c(Cl)cccc4Cl)nc(N[C@@H](CC(=O)N[Dy])c4ccc(F)cc4)n3)nc2)CC1 | sEH | 0 |
37,804,125 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC(O)C1CCCC1 | Cl.NCCn1cnc2sccc2c1=O | COc1ccc([C@H](Nc2nc(NCCC(O)C3CCCC3)nc(NCCn3cnc4sccc4c3=O)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
49,481,798 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Nc1ccc2c(c1)CC(=O)N2 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCCCc2nc3c(n2Cc2nccn2C)CCCC3)nc(Nc2ccc3c(c2)CC(=O)N3)n1 | sEH | 0 |
65,319,428 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nc(C2CC2)cs1 | Nc1cccc(N2CCOCC2)c1 | N#Cc1ccc(C[C@@H](Nc2nc(Nc3cccc(N4CCOCC4)c3)nc(Nc3nc(C4CC4)cs3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
80,881,095 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Nc1cnc(Cl)cc1Cl | COc1ccc(CNc2nc(Nc3cnc(Cl)cc3Cl)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)cc1C#N | BRD4 | 0 |
288,703,817 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(Nc3ncncc3Br)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)c(C)s1 | sEH | 0 |
129,758,504 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Cl.NCC1CC2CC1C1CC21 | CCOC(CNc1nc(NCC2CC3CC2C2CC32)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1)CN(C)C | sEH | 0 |
179,900,332 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | Nc1ccc2ncccc2c1 | CN(C)C1(CNc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3ccc4ncccc4c3)n2)CCSC1 | HSA | 0 |
34,950,487 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | CCC#CCN | Cc1c(N)cccc1Br | CCC#CCNc1nc(Nc2cccc(Br)c2C)nc(N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[Dy])n1 | HSA | 0 |
246,945,457 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | COCOCCCN | COCOCCCNc1nc(NCC(O)COc2ccccc2Br)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | HSA | 0 |
260,318,707 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(Nc4nc(-c5ccc(Cl)cc5)cs4)nc(N[C@H](CC(=O)N[Dy])c4cccc([N+](=O)[O-])c4)n3)c2)CC1 | HSA | 0 |
233,140,044 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1cc(F)c(F)cc1[N+](=O)[O-] | O=C(N[Dy])C1CCCN1c1nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])nc(Nc2ncncc2Br)n1 | BRD4 | 0 |
223,676,332 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Cl.NCc1nc2cc(F)ccc2o1 | Cc1c(Br)cccc1Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | HSA | 0 |
117,957,142 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | CN1CCN(c2ccc(N)cc2F)CC1 | COc1ncccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
208,028,712 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | NCc1ccsc1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4ccsc4)nc(Nc4nc(-c5ccc(Cl)c(Cl)c5)cs4)n3)c2O)c1 | BRD4 | 0 |
195,486,930 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Cl.NCCN1CCCS1(=O)=O | O=C1CC(CNc2nc(NCCN3CCCS3(=O)=O)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)CCN1 | BRD4 | 0 |
178,098,605 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Nc1cc(F)ccn1 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCc2nc(-c3ccncc3)no2)nc(Nc2cc(F)ccn2)n1 | sEH | 0 |
289,708,296 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(Nc3cccc4ocnc34)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)nn1 | BRD4 | 0 |
179,632,353 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(Nc4ccc5c(c4)CNCC5)nc(Nc4cc5ccccc5cc4C(=O)N[Dy])n3)on2)c1 | BRD4 | 0 |
280,775,655 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | Cl.Nc1ccc(O)cc1Cl | O=C(NCCNc1nc(Nc2ccc(O)cc2Cl)nc(N2CCC[C@H]2C(=O)N[Dy])n1)c1cccnc1 | BRD4 | 0 |
287,674,926 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCC(C)OC(C)(C)C)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)[nH]n1 | BRD4 | 0 |
47,606,355 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | CN(C)c1ncccc1CN.Cl.Cl | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCCC(=O)NC2CCCC2)nc(NCc2cccnc2N(C)C)n1 | BRD4 | 0 |
133,417,530 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cl.Cl.NCc1ccncc1C(F)(F)F | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCc3cn[nH]c3)nc(NCc3ccncc3C(F)(F)F)n2)c(Br)c1 | BRD4 | 0 |
240,204,915 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | CCC(CC)(CN)OC | CCC(CC)(CNc1nc(NCC(=O)N[Dy])nc(NCc2nnc3n2CCOCC3)n1)OC | BRD4 | 0 |
33,703,851 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1cnc(Cl)cn1 | Nc1ncnc2c1ncn2C1CCCCO1 | COc1cc(Nc2nc(Nc3cnc(Cl)cn3)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
19,844,922 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(N)cccc1F | Cl.NCC(F)(F)C1CC1 | CCC(C)C(Nc1nc(NCC(F)(F)C2CC2)nc(Nc2cccc(F)c2OC)n1)C(=O)N[Dy] | BRD4 | 0 |
129,120,080 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)[nH]c1=O | sEH | 0 |
75,734,073 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Nc1ccc2nsnc2c1 | O=C1CC(CNc2nc(Nc3ccc4nsnc4c3)nc(NC3(C(=O)N[Dy])CC3)n2)CN1Cc1ccccc1 | BRD4 | 0 |
170,464,940 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1 | sEH | 0 |
28,832,301 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cn[nH]c2)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1 | BRD4 | 0 |
161,924,420 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2(c3cnn(C)c3)CCCO2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | sEH | 0 |
55,119,006 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.NCc1cnc(Cl)s1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(NCc2cnc(Cl)s2)n1 | BRD4 | 0 |
250,579,347 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cl.NCc1ccc[nH]c1=O | C#Cc1ccc(Nc2nc(NCc3ccc[nH]c3=O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cc1 | BRD4 | 0 |
289,316,031 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Nc1cncnc1 | O=C1NC(=O)[C@H](CCCNc2nc(Nc3cncnc3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)N1 | BRD4 | 0 |
93,980,205 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Nc1cc[nH]c(=O)c1 | COc1cnc(Nc2nc(Nc3cc[nH]c(=O)c3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
73,418,037 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Cc1ncc(N)cc1Br | Cc1cnc(Cl)cc1Nc1nc(Nc2cnc(C)c(Br)c2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 0 |
92,633,195 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Nc1nc(Br)cn2ccnc12 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(Nc4nc(Br)cn5ccnc45)nc(N[C@@H](Cc4ccc(Br)cc4)C(=O)N[Dy])n3)ccc21 | sEH | 0 |
270,841,659 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)n[nH]1 | BRD4 | 0 |
243,716,011 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | NCc1nc2c(s1)CCCC2 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCCC2OCCc3ccccc32)nc(NCc2nc3c(s2)CCCC3)n1)N[Dy] | HSA | 0 |
225,495,743 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc[nH]c1=O | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2nc(Cl)ccc2C(=O)N[Dy])nc(Nc2ncc[nH]c2=O)n1 | sEH | 0 |
261,033,837 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.NCc1cnc2n1CCOC2 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)o1 | BRD4 | 0 |
275,163,354 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.NCCOC1CCS(=O)(=O)C1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCCOC2CCS(=O)(=O)C2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 0 |
65,874,769 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c1 | HSA | 0 |
168,170,695 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Nc1ncc(F)cc1[N+](=O)[O-] | Cc1ccc(Nc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)c(Cl)n1 | HSA | 0 |
273,194,811 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1cc(Cl)nc(Cl)n1 | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3cc(Cl)nc(Cl)n3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)CC1 | BRD4 | 0 |
211,415,903 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Nc1ncc(Cl)cc1Cl | CC(CNc1nc(Nc2cccc(Cl)c2C(=O)N[Dy])nc(Nc2ncc(Cl)cc2Cl)n1)Oc1ccc(Cl)cc1 | sEH | 0 |
30,848,829 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | COC1CCC(CCN)CC1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCC3CCC(OC)CC3)nc(Nc3c(C)cc(C)cc3[N+](=O)[O-])n2)cn1 | BRD4 | 0 |
97,150,273 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Cc1cc(N)n(C(C)C)n1 | COC(=O)c1cnc(Nc2nc(Nc3cc(C)nn3C(C)C)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cn1 | HSA | 0 |
157,637,326 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])c1cc(Cl)c(Br)cc1Nc1nc(NCC2CCCCC(F)(F)C2)nc(NCC(O)c2ccncc2)n1 | HSA | 0 |
236,844,165 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1cnc(N)s1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cnc(Nc2nc(Nc3cc(Cl)c(C)cc3[N+](=O)[O-])nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)s1 | BRD4 | 0 |
241,657,609 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Cl.NCC1CCOC2(CCOCC2)C1 | O=C(COC[C@H]1CCCN1c1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2ccc(-n3cncn3)cc2)n1)N[Dy] | HSA | 0 |
228,010,814 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | sEH | 0 |
84,754,551 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cccc2oc(CCNc3nc(NCc4cccc(C(=O)N[Dy])c4)nc(Nc4cc(F)cc(F)c4[N+](=O)[O-])n3)nc12 | BRD4 | 0 |
52,234,237 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1nc(-c2ccc(F)cc2)cs1 | CC(CN)Cn1cccn1 | Cc1cc(C)c(Nc2nc(NCC(C)Cn3cccn3)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
136,699,231 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(NCc2nccc3[nH]ccc23)n1 | HSA | 0 |
81,458,922 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(N[Dy])C1(Nc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)CCc2ccccc21 | BRD4 | 0 |
49,365,608 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Cc1ccnc(Cl)c1N | Cc1cc(C#N)c(Nc2nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])nc(Nc3c(C)ccnc3Cl)n2)s1 | sEH | 0 |
282,251,640 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Nc1cc[nH]c(=O)n1 | CC1(F)CCN(CCNc2nc(Nc3cc[nH]c(=O)n3)nc(N3CSC[C@H]3C(=O)N[Dy])n2)C1 | BRD4 | 0 |
137,154,426 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc3ncoc3c2)n1 | BRD4 | 0 |
271,653,064 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4cc(C)ncn4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc([N+](=O)[O-])cc4)n3)sc2c1 | HSA | 0 |
291,125,178 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | NCC1CCC(C(F)F)CC1 | COc1c(F)ccc(F)c1CNc1nc(NCC2CCC(C(F)F)CC2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
9,411,416 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | COC[C@H](CN)OC | C=CC[C@@H](Nc1nc(NC[C@@H](COC)OC)nc(NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)n1)C(=O)N[Dy] | sEH | 0 |
98,637,301 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCCC2CCCC2(F)F)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | HSA | 0 |
141,973,076 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | N#Cc1cccc(N)n1 | Cc1cc(C)c(Nc2nc(Nc3cccc(C#N)n3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)c([N+](=O)[O-])c1 | sEH | 0 |
36,014,311 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(F)(F)CN.Cl | Cc1cc(N)n(C(C)C)n1 | COc1ccc(Nc2nc(NCC(C)(F)F)nc(Nc3cc(C)nn3C(C)C)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
178,226,575 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Cl.Cl.NCc1ccncc1C(F)(F)F | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(NCc2ccncc2C(F)(F)F)n1 | HSA | 0 |
224,107,770 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | O=C(N[Dy])c1sc(Nc2nc(NCCC3CSC3)nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)n2)nc1C(F)(F)F | BRD4 | 0 |
231,497,139 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Nc1cc[nH]n1 | Cn1cc(CNc2nc(Nc3cc[nH]n3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)c(=O)[nH]c1=O | BRD4 | 0 |
211,468,330 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cccc(Cl)c3C(=O)N[Dy])nc(Nc3nc(SC)ncc3C(=O)OCC)n2)[nH]1 | HSA | 0 |
181,319,678 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCC3CCN(CC(F)F)CC3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)n1 | sEH | 0 |
137,794,116 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCc2nnc3n2CCOCC3)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | BRD4 | 0 |
261,700,106 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Cc1ccnc(N)c1 | COc1c(F)cc(Nc2nc(Nc3cc(C)ccn3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)cc1F | sEH | 0 |
241,104,760 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cccc(F)c2C)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | HSA | 0 |
232,763,551 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | NCc1cn2cccc(F)c2n1 | N#Cc1cc(Nc2nc(NCc3cn4cccc(F)c4n3)nc(N3CCCC3C(=O)N[Dy])n2)ccc1F | HSA | 0 |
206,465,925 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(NCC2(F)CCOC2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | BRD4 | 0 |
104,989,182 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | NCc1nc(-c2ccsc2)no1 | Cc1cccc(OCCCNc2nc(NCc3nc(-c4ccsc4)no3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)c1C | BRD4 | 0 |
133,043,611 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cc1nc(Cl)ccc1N | CCSCCNc1nc(Nc2ccc(Cl)nc2C)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1 | HSA | 0 |
26,894,819 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC12CCCC(CO1)C2 | Cc1nnsc1CN | COC(=O)CC(Nc1nc(NCc2snnc2C)nc(NCC23CCCC(CO2)C3)n1)C(=O)N[Dy] | sEH | 0 |
281,614,922 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | N#Cc1cnc2c(C#N)cnn2c1N | Cn1cc(Nc2nc(Nc3c(C#N)cnc4c(C#N)cnn34)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)ccc1=O | sEH | 0 |
41,676,802 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1cccc(-c2cc(N)on2)c1 | Nc1ccc(F)cc1Cl | COc1cccc(-c2cc(Nc3nc(Nc4ccc(F)cc4Cl)nc(Nc4cc(S(C)(=O)=O)ccc4C(=O)N[Dy])n3)on2)c1 | HSA | 0 |
88,340,121 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cl.NCC1CCCOC1 | CCN1CCN(Cc2ccc(Nc3nc(NCC4CCCOC4)nc(N[C@@H](CC4CC4)C(=O)N[Dy])n3)nc2)CC1 | BRD4 | 0 |
131,943,723 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | N#Cc1cccnc1N | CCON(C)C(=O)CNc1nc(Nc2ncccc2C#N)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
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