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 |
|---|---|---|---|---|---|---|
213,280,932 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCc2cccs2)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1 | BRD4 | 0 |
22,002,498 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | COC1(CN)CCC1 | NCc1cnc(N2CCOCC2)c(F)c1 | CCOc1cc(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(NCC3(OC)CCC3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
19,873,908 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1Cl.Cl | CC1CCc2nc(CN)sc2C1 | CCC(C)C(Nc1nc(NCc2nc3c(s2)CC(C)CC3)nc(Nc2ccc(OC)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
3,884,896 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Cl.NCC(F)(F)C1CC1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCNC(=O)c2ccno2)nc(NCC(F)(F)C2CC2)n1 | HSA | 0 |
291,776,866 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Nc1ncc(F)cn1 | O=C(N[Dy])[C@H]1COCCN1c1nc(Nc2ccc(-n3cccc3)cc2)nc(Nc2ncc(F)cn2)n1 | HSA | 0 |
52,882,600 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | CC(CN)c1nccs1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCC2CCCC2(F)F)nc(NCC(C)c2nccs2)n1 | HSA | 0 |
272,652,725 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Nc1ccc(Cl)nc1 | COc1ccccc1OCCCCNc1nc(Nc2ccc(Cl)nc2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 0 |
164,373,196 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(Nc3ccc4c(c3)CCC4=O)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)N2CCOCC2)cc1OC | HSA | 0 |
63,247,976 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(CN)S(C)=O | NCc1cccnc1OC(F)F | CC(CNc1nc(NCc2cccnc2OC(F)F)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1)S(C)=O | sEH | 0 |
234,785,361 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCC(F)(F)C1CC1 | Nc1c(O)ncnc1O | O=C(N[Dy])C1CN(c2nc(NCC(F)(F)C3CC3)nc(Nc3c(O)ncnc3O)n2)C1 | BRD4 | 0 |
227,283,910 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCc3noc(C4CCOCC4)n3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)[nH]1 | HSA | 0 |
204,220,716 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | CC1(F)CCN(CCN)C1.Cl.Cl | CC1(F)CCN(CCNc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)n2)C1 | BRD4 | 0 |
138,537,356 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | Cc1cc(O)ccc1N | COC(=O)c1cc(Nc2nc(Nc3ccc(O)cc3C)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)ccc1Cl | sEH | 0 |
237,350,058 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc(O)cn1 | Cl.NCCN1CCCS1(=O)=O | O=C(CC(Nc1nc(NCCN2CCCS2(=O)=O)nc(Nc2ccc(O)cn2)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 0 |
7,976,772 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | CC1(C)CC(CN)C(C)(C)O1 | C=CCC[C@@H](Nc1nc(NCc2ccc(Oc3ccc(Cl)cc3Cl)c(C)c2)nc(NCC2CC(C)(C)OC2(C)C)n1)C(=O)N[Dy] | BRD4 | 0 |
51,721,479 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1nc2cnccc2s1 | NC[C@]1(CO)COC[C@H]2CCCN21 | Cc1cc(C)c(Nc2nc(NCc3nc4cnccc4s3)nc(NC[C@]3(CO)COC[C@H]4CCCN43)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
27,686,641 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | COC(=O)c1nccnc1N | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(Nc3nccnc3C(=O)OC)n2)c1 | HSA | 0 |
240,153,844 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(NCCC(=O)Nc4ccncc4)nc(NCC(=O)N[Dy])n3)ccc12 | HSA | 0 |
133,756,948 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | NCC1(N2CCOCC2)CC1 | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCC3(N4CCOCC4)CC3)nc(Nc3cc(Br)ccc3CO)n2)c(Br)c1 | HSA | 0 |
5,193,186 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | C#CC[C@H](Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)n1)C(=O)N[Dy] | BRD4 | 0 |
143,727,387 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(Nc2cc(-c3ccccc3)[nH]n2)nc(Nc2ccncc2Cl)n1 | BRD4 | 0 |
177,131,250 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Nc1ccc2c(c1)C(=O)CCC2 | O=C1CCCc2ccc(Nc3nc(NC[C@@H]4CCO[C@@H]4c4nc(C5CC5)no4)nc(Nc4cc(I)ccc4C(=O)N[Dy])n3)cc21 | BRD4 | 0 |
30,879,475 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1cc(N)ncn1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2cc(C)ncn2)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | HSA | 0 |
278,940,613 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CC(C)(C)c1nnc(CNc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)s1 | HSA | 0 |
23,950,208 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | COCOCCCN | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCCOCOC)nc(Nc2ncccc2F)n1 | sEH | 0 |
277,441,640 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | N#Cc1cc(N)ccc1F | N#Cc1ccnc(Nc2nc(Nc3ccc(F)c(C#N)c3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)c1 | sEH | 0 |
267,987,809 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=Cc1cccnc1Nc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 0 |
287,722,669 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cc1cccc(CCCN)n1 | CCN1CCN(Cc2ccc(Nc3nc(NCCCc4cccc(C)n4)nc(N4C5CCCCC5C[C@@H]4C(=O)N[Dy])n3)nc2)CC1 | HSA | 0 |
173,389,793 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Cl.NCCC1CC1 | CNC(=O)C(O)CNc1nc(NCCC2CC2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
201,172,441 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2ccc(C#N)cc2[N+](=O)[O-])nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | HSA | 0 |
206,503,681 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCCC4CN(c5ncnc6[nH]ncc56)c5ccccc54)nc(NCc4cccc(N5CCOCC5)c4)n3)ccc2c1 | HSA | 0 |
229,634,228 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | NCC12CC=CC(C1)OC2 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCC23CC=CC(C2)OC3)nc(Nc2cc(Br)ccc2CO)n1 | sEH | 0 |
279,934,386 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(Nc3nc(-c4ccc(F)cc4)cs3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 0 |
211,634,049 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cc1cccc(CCCN)n1 | COc1ccc(O)c(Nc2nc(NCCCc3cccc(C)n3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
286,874,160 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(Nc4ncc(C#N)cc4C)nc(N4c5ccccc5C[C@H]4C(=O)N[Dy])n3)on2)c1 | BRD4 | 0 |
274,172,277 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | N#Cc1ccnc(N)c1 | COc1c(F)cc(N)cc1F | COc1c(F)cc(Nc2nc(Nc3cc(C#N)ccn3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)cc1F | BRD4 | 0 |
91,467,140 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | sEH | 0 |
191,151,390 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(Br)cc4cccnc34)nc(NCC3(c4ccncc4)CC3)n2)c(F)c1 | BRD4 | 0 |
256,513,493 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1ccc(-n2cncn2)cc1 | O=C(C[C@@H](Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2ccc(-n3cncn3)cc2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | sEH | 0 |
43,955,358 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)nnc1Cl | Nc1ncc(F)cc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3ncc(F)cc3[N+](=O)[O-])nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)nnc1Cl | BRD4 | 0 |
262,927,387 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Nc1ncc(Cl)cc1Cl | Cc1cc(Nc2nc(Nc3ncc(Cl)cc3Cl)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)ccn1 | HSA | 0 |
217,803,133 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Nc1cc(CO)ccn1 | O=C(N[Dy])c1ncccc1Nc1nc(Nc2cc(CO)ccn2)nc(Nc2cccc3ncccc23)n1 | HSA | 0 |
4,426,986 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1(C)CC(CCN)C(=O)N1.Cl | NCC1CCC(F)(F)CC1 | C#CC[C@H](Nc1nc(NCCC2CC(C)(C)NC2=O)nc(NCC2CCC(F)(F)CC2)n1)C(=O)N[Dy] | BRD4 | 0 |
38,974,419 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | Nc1cncc(F)c1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2cncc(F)c2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | BRD4 | 0 |
100,408,123 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cn1ccc2cc(N)ccc21 | COC(=O)c1cc(Nc2nc(Nc3ccc4c(ccn4C)c3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)ccc1F | HSA | 0 |
196,510,630 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCCCOc3cccc(C)c3C)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)cc1CN1CCOCC1 | HSA | 0 |
71,260,355 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cc1nccnc1N | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(Nc3nccnc3C)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)C1 | sEH | 0 |
119,484,890 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCC4(O)CC4)nc(N[C@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N[Dy])n3)n2)cc1 | sEH | 0 |
141,124,930 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cn1nccc1N | Cn1nccc1Nc1nc(NCCC2CC3(CCC3)CO2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | HSA | 0 |
60,008,062 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Nc1nccnc1Cl | Cc1cccc(Nc2nc(NCCS(=O)(=O)N3CC(C)OC(C)C3)nc(Nc3nccnc3Cl)n2)c1C(=O)N[Dy] | HSA | 0 |
14,902,399 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | NCC1(O)CC1 | Nc1nc(Cl)c2cc[nH]c2n1 | CC(C)(C)OC(=O)N1CCN(c2nc(NCC3(O)CC3)nc(Nc3nc(Cl)c4cc[nH]c4n3)n2)C1C(=O)N[Dy] | HSA | 0 |
70,835,281 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | C=CCSCCN | Cc1cscc1CN | C=CCSCCNc1nc(NCc2cscc2C)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
262,257,312 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(NC[C@@H]2CCC(=O)N2)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
251,093,179 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2nc3cnccc3s2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1)N[Dy] | HSA | 0 |
285,461,908 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | CC(=O)Nc1cccc(Nc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)n1 | HSA | 0 |
49,594,179 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCC2CCCC2)nc(Nc2ccc3c(C)cc(=O)oc3c2)n1 | BRD4 | 0 |
226,843,505 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cl.NCCOc1ccc(F)c(F)c1 | COc1c(F)ccc(F)c1CNc1nc(NCCOc2ccc(F)c(F)c2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | sEH | 0 |
47,297,200 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | NCC1CSCCN1Cc1ccccc1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2c(C)sc(C)c2Br)nc(NCC2CSCCN2Cc2ccccc2)n1 | HSA | 0 |
98,440,053 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | Nc1ncc[nH]c1=O | Cc1ccc(Nc2nc(Nc3ncc[nH]c3=O)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)c(CO)c1 | BRD4 | 0 |
2,681,171 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc[n+]([O-])c1 | Nc1cccnc1F | C#CC[C@@](C)(Nc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2cccnc2F)n1)C(=O)N[Dy] | sEH | 0 |
120,662,765 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1cc(=O)[nH]c(=S)[nH]1 | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
208,119,786 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)c(C)c1Cl | BRD4 | 0 |
94,435,423 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(NCC4(OCCO)CCC4)nc(N[C@@H](Cc4ccc(C(F)(F)F)cc4)C(=O)N[Dy])n3)ccc21 | HSA | 0 |
150,891,741 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(NCCS(=O)Cc2ccccc2)nc(NCC(F)(F)C2CC2)n1 | BRD4 | 0 |
151,212,361 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | HSA | 0 |
192,658,724 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3F)nc(Nc3ncnc4[nH]ncc34)n2)c(O)c1 | sEH | 0 |
285,277,811 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1 | sEH | 0 |
39,746,679 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cn1c(CN)n[nH]c1=O | C=CCSCCN | C=CCSCCNc1nc(NCc2n[nH]c(=O)n2C)nc(Nc2cccc(OC)c2C(=O)N[Dy])n1 | BRD4 | 0 |
269,856,887 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Nc1ccc2ncccc2c1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(Nc2ccc3ncccc3c2)n1)N[Dy] | sEH | 0 |
265,895,115 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | NCC1CN2CCN1CC2 | CC(O)CCNc1nc(NCC2CN3CCN2CC3)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | BRD4 | 0 |
210,817,489 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C(N[Dy])c1cccc(Nc2nc(NCC(F)(F)C(F)(F)F)nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)n2)c1C(=O)O | HSA | 0 |
62,208,880 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cl.NCC(=O)NCc1ccncc1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC(=O)NCc2ccncc2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | HSA | 0 |
151,838,091 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Nc1ccc2nccnc2c1Br | Cc1cccc(OCCCNc2nc(Nc3ccc4nccnc4c3Br)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)c1C | BRD4 | 0 |
9,015,690 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ncc(N)cc1C(F)(F)F | NCc1ccsc1 | C=CC[C@@H](Nc1nc(NCc2ccsc2)nc(Nc2cnc(OC)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
27,658,203 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1cnc(Cl)cc1N | Nc1nncs1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3nncs3)nc(Nc3cc(Cl)ncc3C)n2)c1 | BRD4 | 0 |
110,577,017 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cccc2oc(CCNc3nc(NCC(F)(F)C(F)(F)F)nc(N[C@@H]4CC[C@H](C(=O)N[Dy])C4)n3)nc12 | sEH | 0 |
124,845,437 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | C[Si](C)(C)C#Cc1ccc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
170,558,193 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | NCCC1CCOC1 | O=C(N[Dy])c1nc(Cl)cc(Nc2nc(NCCCOc3cccc(F)c3)nc(NCCC3CCOC3)n2)c1Cl | BRD4 | 0 |
18,045,194 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1ncnc2c1ncn2C1CCCCO1 | CC(C)CC(Nc1nc(NCCNC(=O)c2ccn[nH]2)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1)C(=O)N[Dy] | sEH | 0 |
23,620,465 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Cl.Cl.NCCc1nccn1C(F)F | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCc2nccn2C(F)F)nc(NCC2(O)CCSC2)n1 | HSA | 0 |
259,469,465 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COC(=O)c1cc(N)ccc1C | Nc1nc(F)nc2nc[nH]c12 | COC(=O)c1cc(Nc2nc(Nc3nc(F)nc4nc[nH]c34)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)ccc1C | sEH | 0 |
18,171,922 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(O)CCCC1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CC(C)CC(Nc1nc(NCC2(O)CCCC2)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1)C(=O)N[Dy] | HSA | 0 |
9,211,131 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Nc1cnc(Cl)cn1 | C=CC[C@@H](Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2cnc(Cl)cn2)n1)C(=O)N[Dy] | BRD4 | 0 |
288,565,901 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | CC(CN)Oc1ccc(Cl)cc1 | CC(CNc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1)Oc1ccc(Cl)cc1 | sEH | 0 |
184,593,242 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1 | sEH | 0 |
217,046,660 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cc(F)c(C#N)cc2OC)nc(Nc2cccnc2C(=O)N[Dy])n1 | sEH | 0 |
12,545,689 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC(CC(N)=O)CO1 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCC3CC(CC(N)=O)CO3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)[nH]c1=O | HSA | 0 |
228,589,584 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCc5cnc(N6CCOCC6)c(F)c5)nc(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)[nH]c(=O)c3n2)cc1 | BRD4 | 0 |
168,364,046 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)c1Cl | sEH | 0 |
165,774,961 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Cl.NCC1CC12CCOCC2 | COC(=O)c1cc(Nc2nc(NCC3CC34CCOCC4)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)ccc1C | HSA | 0 |
99,570,838 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | CS(=O)CCCCN | Cc1nc(Cl)ccc1Nc1nc(NCCCCS(C)=O)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | HSA | 0 |
121,680,106 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(NCC4CCCCC(F)(F)C4)nc(N[C@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)c2)CC1 | HSA | 0 |
253,984,007 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | Nc1nc(Cl)c2cn[nH]c2n1 | CN(C)c1cccnc1CNc1nc(Nc2nc(Cl)c3cn[nH]c3n2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 0 |
92,650,383 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(NCC(C)N4CCC4)nc(N[C@@H](Cc4ccc(Br)cc4)C(=O)N[Dy])n3)cc12 | BRD4 | 0 |
52,765,385 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1nnn[nH]1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCC2CCNC(=O)C2)nc(Nc2nnn[nH]2)n1 | sEH | 0 |
54,632,431 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2cc(C(=O)N[Dy])ccc2C)nc(Nc2ccccc2CN2CCN(C)CC2)n1 | HSA | 0 |
129,580,442 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)c(C)c1Cl | sEH | 0 |
173,924,968 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | COC(=O)c1cscc1N.Cl | COC(=O)c1cscc1Nc1nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])nc(Nc2cccc(F)c2C#N)n1 | HSA | 0 |
42,507,550 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | CC(=O)Nc1cccc(N)n1 | Cl.Cl.NCc1cncc(F)c1 | CSc1ncc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cccc(NC(C)=O)n3)n2)c(C(=O)N[Dy])n1 | HSA | 0 |
192,304,665 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cccc(N4CCOCC4)c3)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)c(O)c1 | BRD4 | 0 |
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