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 |
|---|---|---|---|---|---|---|
162,872,754 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCC(=O)NCc3ccncc3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)nc1 | BRD4 | 0 |
69,192,346 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC1(F)CCOC1 | Cn1nccc1CN | Cn1nccc1CNc1nc(NCC2(F)CCOC2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | HSA | 0 |
70,542,961 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1cccc2c1OCO2 | CN(C)C(=O)C1CCC(CN)O1.Cl | CN(C)C(=O)C1CCC(CNc2nc(NCc3cccc4c3OCO4)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)O1 | HSA | 0 |
43,462,454 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1ccc2ncoc2c1 | Nc1ncc(Cl)c(Cl)n1 | CSc1ncc(Nc2nc(Nc3ccc4ncoc4c3)nc(Nc3ncc(Cl)c(Cl)n3)n2)c(C(=O)N[Dy])n1 | sEH | 0 |
245,912,625 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Nc1n[nH]c2cc(F)ccc12 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2n[nH]c3cc(F)ccc23)n1)N[Dy] | BRD4 | 0 |
284,976,298 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCc1nc2c(s1)CCCC2 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NCc2nc3c(s2)CCCC3)n1 | HSA | 0 |
152,027,352 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
50,987,172 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | N#Cc1ccsc1N | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])nc(Nc2sccc2C#N)n1 | BRD4 | 0 |
121,384,596 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | NCc1cn2cc(Cl)ccc2n1 | O=C(CNc1nc(NCc2cn3cc(Cl)ccc3n2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1)NCCN1CCOCC1 | BRD4 | 0 |
98,659,616 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1ccc2c(c1)CNC2=O | O=C(NCCNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1)c1ccc(Cl)cc1 | sEH | 0 |
31,204,849 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | N#Cc1cc(F)ccc1N | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2ccc(F)cc2C#N)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | HSA | 0 |
24,425,775 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.N=C(N)CCCN | Nc1cc[nH]n1 | CCc1cccc(Nc2nc(NC(=N)CCCN)nc(Nc3cc[nH]n3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
43,598,356 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)SCCN.Cl | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CC(=O)SCCNc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | HSA | 0 |
137,565,819 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | COc1nc(Br)ccc1Nc1nc(NCc2ccc(Oc3ccc(Cl)cc3Cl)c(C)c2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | BRD4 | 0 |
155,243,985 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCC(=O)N2CCCO2)nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)n1 | BRD4 | 0 |
286,952,995 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | NCCCCN1CCCC1 | Cc1cnc(CCNc2nc(NCCCCN3CCCC3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)s1 | HSA | 0 |
59,620 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(C)=O | CCOC(=O)c1cnn(C)c1N | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC(C)S(C)=O)nc(Nc2c(C(=O)OCC)cnn2C)n1 | HSA | 0 |
30,665,482 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Cl.Cl.NCc1nccc2[nH]ccc12 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3nccc4[nH]ccc34)nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)n2)cn1 | HSA | 0 |
177,157,228 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCc3csc(=O)[nH]3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)cc(=O)n(C)c1=O | HSA | 0 |
18,375,850 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc([N+](=O)[O-])cn1 | NCc1ccc(F)nc1 | CC(C)CC(Nc1nc(NCc2ccc(F)nc2)nc(Nc2ccc([N+](=O)[O-])cn2)n1)C(=O)N[Dy] | HSA | 0 |
109,519,038 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | NCC1(C2CC2)CCCO1 | O=C1CC(CNc2nc(NCC3(C4CC4)CCCO3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)CN1 | BRD4 | 0 |
114,870,370 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Nc1nnc(S)s1 | O=C(N[Dy])[C@@H](Nc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2nnc(S)s2)n1)c1ccsc1 | HSA | 0 |
224,719,350 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCc2cnc(OC)cn2)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
248,037,554 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCC2(C3CC3)CCCO2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | sEH | 0 |
64,844,595 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCC1CC2(C1)CC2(F)F | Nc1nc2ccc(Cl)cc2o1 | N#Cc1ccc(C[C@@H](Nc2nc(NCC3CC4(C3)CC4(F)F)nc(Nc3nc4ccc(Cl)cc4o3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
80,164,124 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NC[C@@H]3CCCO3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)[nH]1 | sEH | 0 |
274,881,594 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cc1c(N)cccc1F | Nc1cc(=O)[nH]c(=S)[nH]1 | Cc1c(F)cccc1Nc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 0 |
115,252,603 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2cc(F)c(F)c(F)c2)n1)c1ccsc1 | HSA | 0 |
9,372,270 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnoc1C1CC1 | COc1ccc(N)c(Cl)c1 | C=CC[C@@H](Nc1nc(NCc2cnoc2C2CC2)nc(Nc2ccc(OC)cc2Cl)n1)C(=O)N[Dy] | BRD4 | 0 |
18,912,750 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(N)c(Cl)n1 | Cn1nccc1CN | Cc1ccc(Nc2nc(NCc3ccnn3C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c(Cl)n1 | BRD4 | 0 |
199,870,352 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccc(-n5cncn5)cc4)nc(Nc4ccc(Cl)nc4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 0 |
13,067,487 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nncs1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4nncs4)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n3)n2n1 | BRD4 | 0 |
204,421,568 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cl.Cl.NCc1cncc(F)c1 | Cn1ccc2cc(Nc3nc(NCc4cncc(F)c4)nc(Nc4ccc([N+](=O)[O-])c(C(=O)N[Dy])c4)n3)ccc21 | sEH | 0 |
54,475,893 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | CN(C)C(CN)c1ccco1 | C#Cc1ccc(Nc2nc(NCC(c3ccco3)N(C)C)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cc1 | BRD4 | 0 |
223,354,204 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | NC[C@@H]1CCC(=O)N1 | C=C1CCC(CNc2nc(NC[C@@H]3CCC(=O)N3)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)CC1 | HSA | 0 |
113,515,221 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Cc1cc(CN)c(C)[nH]1 | COC1(CNc2nc(NCc3cc(C)[nH]c3C)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)CCOC1 | BRD4 | 0 |
221,837,355 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(NCc4nnc5c(=O)[nH]ccn45)nc(Nc4cnccc4C(=O)N[Dy])n3)sc2c1 | BRD4 | 0 |
107,086,668 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | NCCc1ncc(Br)s1 | CSc1ccc(CNc2nc(NCCc3ncc(Br)s3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)cc1C#N | BRD4 | 0 |
278,691,947 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(Cl)ccc1F | O=C(Cc1ccc(Nc2nc(Nc3cc(Cl)ccc3F)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1)N[Dy] | sEH | 0 |
268,202,496 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | NCCc1ccc(N2CCOCC2)c(F)c1 | COC(=O)c1cnccc1Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | BRD4 | 0 |
262,452,410 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Nc1noc2ccc(F)cc12 | O=C(C[C@@H]1CCCN1c1nc(Nc2cccc(N3CCCC3)c2)nc(Nc2noc3ccc(F)cc23)n1)N[Dy] | sEH | 0 |
205,693,076 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4cc(F)cc(F)c4)nc(Nc4ccc([N+](=O)[O-])cc4C(=O)N[Dy])n3)sc2c1 | sEH | 0 |
231,726,665 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)nc1Cl | sEH | 0 |
258,719,546 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.Cl.NCc1nc2cnccc2s1 | Nc1nc(F)nc2nc[nH]c12 | O=C(C[C@@H](Nc1nc(NCc2nc3cnccc3s2)nc(Nc2nc(F)nc3nc[nH]c23)n1)c1cccc(Cl)c1)N[Dy] | sEH | 0 |
23,826,096 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(Nc2ccc3[nH]ncc3c2)n1 | BRD4 | 0 |
53,280,472 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1ncc(Cl)nc1Cl | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2cccc(OC(F)F)c2)nc(Nc2ncc(Cl)nc2Cl)n1 | HSA | 0 |
189,977,691 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cc1nc(CN)sc1C | Cc1ccccc1-c1csc(Nc2nc(NCc3nc(C)c(C)s3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)n1 | BRD4 | 0 |
221,730,841 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NC(=O)N1CCC(CNc2nc(NCC3CC4CC3C3CC43)nc(Nc3cnccc3C(=O)N[Dy])n2)C1 | HSA | 0 |
101,942,037 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC1(C)OB(c2ccc(Nc3nc(NCCc4c[nH]c5cc(Cl)ccc45)nc(N[C@@H](Cc4ccc([N+](=O)[O-])cc4)C(=O)N[Dy])n3)cc2)OC1(C)C | BRD4 | 0 |
83,838,622 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | COC(=O)c1cscc1N.Cl | COC(=O)c1cscc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(Cl)ncc2Cl)n1 | HSA | 0 |
20,790,445 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(CC)(CN)OC | Cl.NCC1Cc2ccccc2NC1=O | CCCCC(Nc1nc(NCC2Cc3ccccc3NC2=O)nc(NCC(CC)(CC)OC)n1)C(=O)N[Dy] | HSA | 0 |
41,552,485 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CN1CCN(CCN)CC1 | Cl.NC1CCC(=O)CC1 | CN1CCN(CCNc2nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])nc(NC3CCC(=O)CC3)n2)CC1 | HSA | 0 |
136,015,527 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | COCOCCCN | COCOCCCNc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(Nc2c(Br)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
21,401,959 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cc(N)ccc1Cl | Cc1nc(N)ccc1Cl | CCCCC(Nc1nc(Nc2ccc(Cl)c(C#N)c2)nc(Nc2ccc(Cl)c(C)n2)n1)C(=O)N[Dy] | HSA | 0 |
54,047,581 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.NCc1cscc1C(F)(F)F | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3cscc3C(F)(F)F)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)o1 | HSA | 0 |
156,158,639 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | COC(CN)C1CCOC1 | COC(CNc1nc(Nc2ccnc(C)c2)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1)C1CCOC1 | sEH | 0 |
166,793,753 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | CCOC(=O)c1cnc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cn1 | sEH | 0 |
156,065,641 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | COc1ccc(O)c(Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
18,946,961 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(N)cn1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cc1cnc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cn1 | sEH | 0 |
134,575,296 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | BRD4 | 0 |
213,269,437 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCc2nc3c(s2)CCCCC3)nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)n1 | HSA | 0 |
135,875,970 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])c1cccc(Br)c1Nc1nc(NCCc2ccncc2F)nc(Nc2cc(=O)[nH]c(=S)[nH]2)n1 | BRD4 | 0 |
78,729,372 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cl.Cl.NCc1cc(Br)cc2cccnc12 | COc1ccccc1OCCCCNc1nc(NCc2cc(Br)cc3cccnc23)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
229,607,493 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Nc1ncnc2c1ncn2C1CCCCO1 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1 | BRD4 | 0 |
149,094,889 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | NCc1cccs1 | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(NCc2cccs2)nc(Nc2ccc(N3CCOCC3)cn2)n1 | HSA | 0 |
279,038,655 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Cc1ccc(CN)c(OC2CCOC2)c1 | CCn1cc2cc(Nc3nc(NCc4ccc(C)cc4OC4CCOC4)nc(N4CCCC[C@H]4C(=O)N[Dy])n3)ccc2n1 | BRD4 | 0 |
19,260,227 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(O)CC1 | Nc1ccc2cc(Br)ccc2c1 | CC(OC(C)(C)C)C(Nc1nc(NCC2(O)CC2)nc(Nc2ccc3cc(Br)ccc3c2)n1)C(=O)N[Dy] | sEH | 0 |
138,134,224 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | Nc1ccc2nsnc2c1 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(Nc2ccc3nsnc3c2)nc(Nc2cc(Cl)nnc2Cl)n1 | HSA | 0 |
220,902,234 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | CC(C)(CN)CCS(C)(=O)=O.Cl | CC(C)(CCS(C)(=O)=O)CNc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(Nc2cncc(C(=O)N[Dy])n2)n1 | BRD4 | 0 |
174,663,201 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | CN1CC(CN)CC1=O | Cc1cc(C)nc(Nc2nc(NCC3CC(=O)N(C)C3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
289,638,309 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Nc1cc(F)ccn1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(Nc2cc(F)ccn2)n1 | BRD4 | 0 |
262,452,450 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCOCC2)c1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2cccc(N3CCOCC3)c2)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
291,849,760 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cc1nccnc1N | Cc1nccnc1Nc1nc(Nc2ccc3c(c2)CNCC3)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
3,339,062 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CN)C(C)(C)O1 | Nc1n[nH]c2ncccc12 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC2CC(C)(C)OC2(C)C)nc(Nc2n[nH]c3ncccc23)n1 | sEH | 0 |
134,604,387 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Nc1ccc(CC2COC(=O)N2)cc1 | O=C1NC(=O)[C@H](CCCNc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)N1 | BRD4 | 0 |
172,972,359 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(C(F)F)c2ccccc12 | Cl.NCC(F)(F)CC1CC1 | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(NCc2cn(C(F)F)c3ccccc23)nc(NCC(F)(F)CC2CC2)n1 | BRD4 | 0 |
80,282,379 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)[nH]n1 | BRD4 | 0 |
91,004,393 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCCC3CC3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)c1 | sEH | 0 |
231,703,261 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | NCc1cccnc1OC(F)F | O=C(N[Dy])c1cnc(Nc2nc(NCc3cccnc3OC(F)F)nc(NCC3(CO)CCOC3)n2)s1 | HSA | 0 |
257,379,918 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COc1ccc(N)cc1OC | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)nc1C | BRD4 | 0 |
217,840,556 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | NCCCCN1CCCC1 | O=C(N[Dy])c1ncccc1Nc1nc(NCCCCN2CCCC2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1 | sEH | 0 |
106,783,477 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Cc1cc(N)n(-c2ccccc2)n1 | CC(=O)SCCNc1nc(Nc2cc(C)nn2-c2ccccc2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1 | HSA | 0 |
284,334,634 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Nc1ccc(-c2cnco2)cc1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(Nc2ccc(-c3cnco3)cc2)nc(Nc2ncccc2CO)n1 | HSA | 0 |
164,556,387 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NC[C@H]3C[C@H](c4nnc(C(C)C)[nH]4)C[C@H]3O)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)n[nH]1 | BRD4 | 0 |
10,502,422 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#CC1=C(N)CCC1 | NCC1CS(=O)(=O)c2ccccc21 | C=CC[C@H](Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(NC2=C(C#N)CCC2)n1)C(=O)N[Dy] | HSA | 0 |
129,689,498 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)NC(=O)NCCN.Cl.Cl | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(NCCNC(=O)NC(C)C)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)s1 | sEH | 0 |
200,811,287 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1ccc(N2CCCC2=O)cc1 | Cc1cc(C)c(Nc2nc(Nc3ccc(N4CCCC4=O)cc3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c([N+](=O)[O-])c1 | sEH | 0 |
51,818,091 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCNC(=O)c1ccn[nH]1 | Br.Br.NCC1CCCN1c1cccnn1 | Cc1cc(C)c(Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(NCC3CCCN3c3cccnn3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
14,828,829 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.NCc1nc2ccccc2o1 | NC/C=C/Br | CC(C)(C)OC(=O)N1CCN(c2nc(NC/C=C/Br)nc(NCc3nc4ccccc4o3)n2)C1C(=O)N[Dy] | BRD4 | 0 |
197,231,527 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ccc(O)c(N)c1 | NCCS(=O)Cc1ccccc1 | CC(C)(C)c1ccc(O)c(Nc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)c1 | HSA | 0 |
161,396,724 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Nc1cncc(F)c1 | CN1CCN(Cc2ccc(Nc3nc(Nc4cncc(F)c4)nc(Nc4cc(Br)cnc4C(=O)N[Dy])n3)cc2C(F)(F)F)CC1 | BRD4 | 0 |
250,148,350 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCc2csc(=O)[nH]2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 0 |
287,747,827 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Nc1ccc(F)c(Cl)c1 | CCOc1cc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)ccn1 | HSA | 0 |
69,269,836 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCCn1cnc2sccc2c1=O | Nc1ncnc2[nH]cnc12 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCCn3cnc4sccc4c3=O)nc(Nc3ncnc4[nH]cnc34)n2)cc1 | HSA | 0 |
229,305,755 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NCc3ncc[nH]3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)n1 | sEH | 0 |
81,911,734 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | Cc1nc(CCN)sc1C | COC(C)(CCNc1nc(NCCc2nc(C)c(C)s2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)OC | HSA | 0 |
32,235,028 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.NCc1cc(F)c(Cl)cc1F | Cl.NCc1ccc[nH]c1=O | COc1cc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(NCc3ccc[nH]c3=O)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 0 |
158,915,119 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)C(C)O1 | HSA | 0 |
284,794,528 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Nc1ccc(F)c(C(F)(F)F)c1 | Cc1nccn1-c1ncccc1CNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
194,025,620 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cc1cc(N)cnc1Br | CCN(CCCNc1nc(Nc2cnc(Br)c(C)c2)nc(Nc2ccc(C(=O)N[Dy])cn2)n1)S(C)(=O)=O | sEH | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.