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 |
|---|---|---|---|---|---|---|
83,862,524 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Nc1ccc(O)cc1C(F)(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc(O)cc3C(F)(F)F)nc(Nc3nccc4cccnc34)n2)CC1 | sEH | 1 |
67,108,282 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1ccc[nH]1 | Nc1cc(C2CC2)[nH]n1 | N#Cc1ccc(C[C@H](Nc2nc(NCc3ccc[nH]3)nc(Nc3cc(C4CC4)[nH]n3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
83,533,640 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | NCc1cccc(C(F)(F)F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccc(C(F)(F)F)c3)nc(NCC3(N4CCOCC4)CC3)n2)CC1 | sEH | 1 |
83,451,764 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCc2cnoc2C2CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
72,724,015 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)c1 | HSA | 1 |
57,358,841 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | N#Cc1cc(N)ccc1F | Cl.NCC1CCC2(CCC2)CO1 | Cc1ccc(C[C@H](Nc2nc(NCC3CCC4(CCC4)CO3)nc(Nc3ccc(F)c(C#N)c3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
187,660,563 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | COc1ccc(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)cc1[N+](=O)[O-] | BRD4 | 1 |
168,248,989 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCC=Cc3cccnc3)nc(NCc3cncc(F)c3)n2)c1 | HSA | 1 |
82,585,988 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(-c4ccccc4)cn3)n2)C1 | sEH | 1 |
194,072,539 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Nc1nc(=O)[nH]cc1Br | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2ccc(C(=O)N[Dy])cn2)nc(Nc2nc(=O)[nH]cc2Br)n1 | HSA | 1 |
186,416,434 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2ccccc2s1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)nc(Nc2nc3ccccc3s2)n1 | HSA | 1 |
104,004,256 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCc2cncc(F)c2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
208,470,322 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4cc(C)no4)nc(Nc4cccc(Br)c4C(=O)N[Dy])n3)sc2c1 | HSA | 1 |
71,957,010 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCCC(C)S(C)=O)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)s1 | BRD4 | 1 |
244,949,765 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)cc4Cl)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)ccc2[nH]1 | sEH | 1 |
208,772,661 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | BRD4 | 1 |
18,787,665 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Nc1ccc2c(c1)CCCC2=O | COc1ccc(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1OC | BRD4 | 1 |
20,163,359 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | CCC(C)C(Nc1nc(NCc2c(C)cc(C)[nH]c2=O)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1)C(=O)N[Dy] | sEH | 1 |
192,098,610 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | NCc1ccc(Oc2cccnc2)c(F)c1 | Cc1cc(C)nc(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)n1 | BRD4 | 1 |
82,156,274 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | Cc1nnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(Cl)c(C=O)c(Cl)n3)n2)s1 | sEH | 1 |
273,315,048 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4ccc5[nH]ncc5c4)nc(N[C@H](CC(=O)N[Dy])Cc4cccs4)n3)n2n1 | BRD4 | 1 |
82,579,442 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Nc1ncco1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ncco3)nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])n2)CC1 | sEH | 1 |
118,186,380 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cl.Cl.NCC(O)c1ccncc1 | Cn1cc(Nc2nc(NCC(O)c3ccncc3)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
123,543,417 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | CC(CN)c1nccs1 | Cc1ncccc1Nc1nc(NCC(C)c2nccs2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
104,659,913 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cl.NCc1noc2ccc(F)cc12 | CC1(CCCCNc2nc(NCc3noc4ccc(F)cc34)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)OCCO1 | sEH | 1 |
49,717,447 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCC(c3cncn3C)N3CCCC3)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
82,781,993 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccnc3Br)n2)ccc1=O | sEH | 1 |
73,734,951 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Nc1ccc(F)cc1Cl | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCC2(N3CCOCC3)CC2)nc(Nc2ccc(F)cc2Cl)n1 | BRD4 | 1 |
271,835,807 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | NCCC1CCOC1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCC2CCOC2)nc(NCC2CC(=O)N(Cc3ccccc3)C2)n1)N[Dy] | sEH | 1 |
13,191,133 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOCCCN | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOCCCNc1nc(NCc2ccc(O)c3ncccc23)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 1 |
30,372,165 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | CC1(C)CC(CN)C(C)(C)O1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC2CC(C)(C)OC2(C)C)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
247,863,659 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)ccc1=O | sEH | 1 |
82,241,429 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1ccc(OC(F)F)cc1 | Cn1nnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(OC(F)F)cc3)n2)c1C(F)F | sEH | 1 |
138,614,736 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C(CN)N2CCOCC2)cc1OC | Nc1n[nH]c2ncccc12 | COc1ccc(C(CNc2nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)nc(Nc3n[nH]c4ncccc34)n2)N2CCOCC2)cc1OC | BRD4 | 1 |
82,469,258 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Nc1nnc(S)s1 | O=C(CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nnc(S)s2)n1)NC1CCCC1 | sEH | 1 |
74,381,316 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(Nc3ccc(Br)nc3OC)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
147,113,037 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Nc1ccc2c(c1)COC2=O | CC(C)(C)c1ocnc1CNc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | BRD4 | 1 |
82,940,732 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(Cc1ccco1)Cc1ccccc1CN | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1 | sEH | 1 |
72,671,549 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cccc2oc(CCNc3nc(NCCC4CSC4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)nc12 | sEH | 1 |
82,723,370 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(Nc3cnc(Br)cn3)n2)CC1 | sEH | 1 |
245,562,628 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Nc1cc(C2CC2)[nH]n1 | Cc1nc(Nc2nc(Nc3cc(C4CC4)[nH]n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)ccc1Cl | HSA | 1 |
81,841,262 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.Cl.NCC1(c2ccncc2)CC1 | CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(c3ccncc3)CC2)n1 | sEH | 1 |
54,971,177 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1cn2cccc(F)c2n1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cn3cccc(F)c3n2)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
17,451,825 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)SCCN.Cl | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(NCCSC(C)=O)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,724,261 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1ccc(F)cc1F | O=C(N[Dy])C1CCC(CNc2nc(Nc3cnc(Br)cn3)nc(Nc3ccc(F)cc3F)n2)CC1 | sEH | 1 |
147,953,107 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Nc1cc[nH]n1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(Nc2cc[nH]n2)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
221,607,505 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Nc1cncc(F)c1 | Cc1nccn1-c1ncccc1CNc1nc(Nc2cncc(F)c2)nc(Nc2cnccc2C(=O)N[Dy])n1 | HSA | 1 |
82,648,172 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | NCCc1ncc(Br)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3ncc(Br)s3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)CC1 | sEH | 1 |
232,250,681 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cc1nn(CCN)c(C)c1Cl | COC(=O)c1cncc(Nc2nc(NCCn3nc(C)c(Cl)c3C)nc(N3CCCC3C(=O)N[Dy])n2)c1 | sEH | 1 |
284,770,490 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1nc[nH]n1 | Cc1ccncc1Nc1nc(Nc2nc[nH]n2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 1 |
159,941,986 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(-c5cnco5)cc4)nc(Nc4cc(Br)cc(C(=O)N[Dy])c4)n3)ccc2[nH]1 | HSA | 1 |
27,348,346 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CCOC(=O)c1ncccc1N | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(Nc2cc(C(=O)OC)ccc2C(=O)N[Dy])n1 | HSA | 1 |
188,218,119 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1c(N)cccc1F | Cc1c(F)cccc1Nc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
19,490,820 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2ncccc2c1 | NCc1cc2c(s1)CCSC2 | CC(OC(C)(C)C)C(Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2ccc3ncccc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
233,854,378 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc(C#N)cc2[N+](=O)[O-])nc(N2CCC(C(=O)N[Dy])C2)n1 | HSA | 1 |
229,100,190 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | Nc1nc2ccccc2s1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3nc4ccccc4s3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
273,324,741 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1c(O)ncnc1O | O=C(C[C@H](Cc1cccs1)Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2c(O)ncnc2O)n1)N[Dy] | BRD4 | 1 |
266,209,598 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | CC(C)(CN)CCC#N | Cc1cc(O)cc(C)c1Nc1nc(NCC(C)(C)CCC#N)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 1 |
36,483,417 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cn1cc(N)ccc1=O | NCCS(=O)Cc1ccccc1 | COc1ccc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3ccc(=O)n(C)c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
83,150,306 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | NCc1ccc(NC(=O)c2ccco2)cc1 | Cc1cc(F)ccc1Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
121,801,044 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ccccc1OCCCCN | COc1ccccc1OCCCCNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
74,179,650 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cn1ncc2cc(N)ccc21 | CCC(CNc1nc(Nc2ccc3c(cnn3C)c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
83,565,524 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1ccc(F)cc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3SCCS3)nc(Nc3ccc(F)cc3Cl)n2)CC1 | sEH | 1 |
82,156,298 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | Cc1nnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)n2)s1 | sEH | 1 |
271,065,003 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc[nH]n1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(Nc2cc[nH]n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
83,841,215 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | NCC1CCC(F)(F)CC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCC(F)(F)CC3)nc(Nc3nc(F)cc(F)n3)n2)CC1 | sEH | 1 |
82,892,294 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cc1ccc(Cl)c(N)c1 | CCN(CCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(C)ccc2Cl)n1)S(C)(=O)=O | sEH | 1 |
82,428,854 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Cl.NCc1nc2ccccc2c(=O)[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(NC/C=C/Br)nc(NCc3nc4ccccc4c(=O)[nH]3)n2)CC1 | sEH | 1 |
81,841,880 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | NCCN1CCCOCC1 | CCSCCNc1nc(NCCN2CCCOCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
13,979,133 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1F | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2ccc(F)c(Cl)c2F)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
104,422,204 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | NCc1nccs1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2nccs2)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1 | HSA | 1 |
21,067,440 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)cnc1Br | Cl.Cn1cc(N)ccc1=O | CCCCC(Nc1nc(Nc2cnc(Br)c(C)c2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
74,919,951 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)OC | BRD4 | 1 |
19,098,897 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1Cc2ccccc2C1 | COc1ccc(CN)c(C)c1OC | COc1ccc(CNc2nc(NCC3Cc4ccccc4C3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c(C)c1OC | BRD4 | 1 |
185,095,550 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(Nc4ccc(C(=O)N[Dy])c(Cl)c4)nc(Nc4ccc5ncoc5c4)n3)ccc21 | sEH | 1 |
274,659,835 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CCOC(=O)c1ncccc1N | NCCc1ncc(Br)s1 | CCOC(=O)c1ncccc1Nc1nc(NCCc2ncc(Br)s2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | HSA | 1 |
10,727,705 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCCC2=O)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | C=CC[C@H](Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(N3CCCC3=O)cc2)n1)C(=O)N[Dy] | sEH | 1 |
167,341,642 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)c1 | HSA | 1 |
259,158,552 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccc2c(c1)CCCC2=O | Br.NCc1cccc(Br)n1 | O=C(C[C@@H](Nc1nc(NCc2cccc(Br)n2)nc(Nc2ccc3c(c2)CCCC3=O)n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 1 |
262,883,876 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1ccc2c(c1)COC2=O | CSc1ccc(CNc2nc(Nc3ccc4c(c3)COC4=O)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)cc1C#N | sEH | 1 |
66,202,086 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1ccnc(-n2cncn2)c1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3ccnc(-n4cncn4)c3)nc(Nc3nc4nc[nH]c4c(=O)[nH]3)n2)cc1 | BRD4 | 1 |
270,971,568 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)ccc1=O | BRD4 | 1 |
65,515,963 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | NCc1ccsc1Br | CN1C(=O)Cc2cc(CNc3nc(NCc4ccsc4Br)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)ccc21 | HSA | 1 |
126,319,004 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | NCc1ccsc1Br | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccsc2Br)nc(Nc2nc(-c3ccccc3Cl)cs2)n1 | sEH | 1 |
81,930,161 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Nc1nncs1 | COCC1(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nncs3)n2)CCCCC1 | sEH | 1 |
216,483,245 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCCC2CSC2)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1)Oc1ccccc1C | sEH | 1 |
18,076,191 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Nc1n[nH]c2cc(F)ccc12 | CC(C)CC(Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(Nc2n[nH]c3cc(F)ccc23)n1)C(=O)N[Dy] | BRD4 | 1 |
104,165,095 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)[nH]1 | HSA | 1 |
82,209,326 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCc3cccc(-n4ccnn4)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(C)s1 | sEH | 1 |
82,134,446 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | NCCc1ccncc1F | Cc1cnc(Nc2nc(NCCc3ccncc3F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
117,096,420 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
193,107,540 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1nc2ccccc2s1 | COc1ccc(Nc2nc(Nc3nc4ccccc4s3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)cc1OC | BRD4 | 1 |
82,753,649 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Cl.Nc1ccc(O)cc1Cl | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc(F)cc(F)n3)nc(Nc3ccc(O)cc3Cl)n2)CC1 | sEH | 1 |
29,557,143 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Cl.Cn1cc(N)ccc1=O | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC(=O)N(C)CC(F)(F)F)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
82,763,948 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)nn1 | sEH | 1 |
203,151,952 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3cncc(F)c3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)cc1 | HSA | 1 |
61,181,019 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Nc1ncc(Cl)c(Cl)n1 | CNC(=O)c1ccc(Nc2nc(Nc3ncc(Cl)c(Cl)n3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1F | BRD4 | 1 |
225,634,715 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cl.Cn1cc(CN)c(Br)n1 | CCOC(=O)c1ncccc1Nc1nc(NCc2cn(C)nc2Br)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1 | sEH | 1 |
72,899,953 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
245,158,850 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Nc1nc(-c2ccccc2Cl)cs1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(Nc3nc(-c4ccccc4Cl)cs3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)CC1 | sEH | 1 |
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