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 |
|---|---|---|---|---|---|---|
59,735,833 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ccc(OC(F)F)cc1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ccc(OC(F)F)cc2)n1 | HSA | 1 |
54,616,264 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Nc1nc2c(s1)COCC2 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cccnc2N(C)C)nc(Nc2nc3c(s2)COCC3)n1 | HSA | 1 |
115,842,432 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Nc1nc2c(s1)COCC2 | Cc1cc(Nc2nc(Nc3nc4c(s3)COCC4)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
219,081,213 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Nc1ccc(F)c(Cl)c1 | CCC(CNc1nc(Nc2ccc(F)c(Cl)c2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
82,138,991 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | NCCC1CCOC1 | Cc1nc(CNc2nc(NCCC3CCOC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1C(C)O | sEH | 1 |
19,051,503 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | NCc1cc(C(F)F)on1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cc(C(F)F)on2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
45,661,192 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1nc2c(s1)CCCC2 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(Nc2nc3c(s2)CCCC3)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
214,071,861 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1cnc(N2CCOCC2)c(F)c1 | Cn1cc(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
36,827,898 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(OC)cc2C(=O)N[Dy])nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
86,427,381 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cc1cc(Nc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1O | BRD4 | 1 |
54,345,927 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccc2c(c1)COC2=O | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCC(O)c3ccc(Cl)s3)nc(Nc3ccc4c(c3)COC4=O)n2)c1C | BRD4 | 1 |
218,862,153 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])c1cc(Nc2nc(Nc3ccc4c(c3)OCO4)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)ccn1 | BRD4 | 1 |
18,196,190 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | N#Cc1c(N)cccc1F | CC(C)CC(Nc1nc(NCCC2CSC2)nc(Nc2cccc(F)c2C#N)n1)C(=O)N[Dy] | sEH | 1 |
39,033,541 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCCc1ccno1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCc2ccno2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
82,622,717 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | O=C(N[Dy])C1CCC(CNc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(Nc3ccc(F)cn3)n2)CC1 | sEH | 1 |
75,090,366 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | NCCc1ccncc1F | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCc2ccncc2F)nc(Nc2cccnc2[N+](=O)[O-])n1 | BRD4 | 1 |
266,847,926 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cnc(Cl)cc2Cl)n1)N[Dy] | sEH | 1 |
236,438,364 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(=O)SCCN.Cl | Nc1ccc(CC2COC(=O)N2)cc1 | CC(=O)SCCNc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
82,368,377 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | CC(CN)Oc1ccc(Cl)cc1 | CC(CNc1nc(NCc2csc(=O)[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)Oc1ccc(Cl)cc1 | sEH | 1 |
161,993,571 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | NCc1ccsc1 | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(NCc2ccsc2)nc(NCC2CCC(F)(F)CC2)n1 | BRD4 | 1 |
8,157,945 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | NCc1ccsc1 | C=CCC[C@@H](Nc1nc(NCc2ccsc2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
139,191,139 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Nc1cncc(F)c1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
202,580,696 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | Nc1cc[nH]n1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(Nc2cncnc2)nc(Nc2cc[nH]n2)n1 | sEH | 1 |
82,780,796 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ncccc3F)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)CC1 | sEH | 1 |
197,247,998 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cl.Cl.NCc1cncc(F)c1 | CC(CNc1nc(NCc2cncc(F)c2)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1)N1CCC1 | sEH | 1 |
252,059,212 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Cl.NCc1nnc2ncccn12 | Cc1ccc(Nc2nc(NCc3nnc4ncccn34)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)c(Cl)n1 | HSA | 1 |
82,448,147 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | COC(CN)C1CCCOC1 | COC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(O)CCCC2)n1)C1CCCOC1 | sEH | 1 |
83,542,961 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | CC(=O)Nc1cccc(N)n1 | CC(=O)Nc1cccc(Nc2nc(NCC34CCCC(CO3)C4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
83,869,640 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cl.NCc1nc2ccccc2o1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nc4ccccc4o3)nc(Nc3nccnc3Br)n2)CC1 | sEH | 1 |
255,909,733 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc2ncoc2c1 | Cl.NCc1cocn1 | O=C(C[C@@H](Nc1nc(NCc2cocn2)nc(Nc2ccc3ncoc3c2)n1)c1ccc(Br)cc1)N[Dy] | HSA | 1 |
275,434,365 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccc(Br)c(F)n1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(C[C@H](Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2ccc(Br)c(F)n2)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
72,863,448 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | NCC(c1cccc(F)c1)N1CCOCC1 | O=C1CCCc2cc(Nc3nc(NCC(c4cccc(F)c4)N4CCOCC4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
20,460,633 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(F)c(Cl)c1 | NCc1cn2cc(Cl)ccc2n1 | CCC(C)C(Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
74,187,390 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | CC(C)(C#N)c1ccc(N)cc1 | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3ccc(C(C)(C)C#N)cc3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
81,816,557 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2c(C)cc(C)[nH]c2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
72,931,456 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cnccn3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)o1 | HSA | 1 |
17,998,944 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCCC1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCC3CCCC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 1 |
16,850,765 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(F)c(F)cc1Br | CC(C)(C)OCC(Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(F)c(F)cc2Br)n1)C(=O)N[Dy] | sEH | 1 |
221,673,659 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cnccc3C(=O)N[Dy])n2)n1 | sEH | 1 |
225,635,584 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ncc(F)cc1[N+](=O)[O-] | CCOC(=O)c1ncccc1Nc1nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1 | HSA | 1 |
260,569,288 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COC(=O)c1cccc(N)n1 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1cccc(Nc2nc(NCc3cncc(F)c3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)n1 | HSA | 1 |
285,258,546 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | NCCc1nccc(C2CC2)n1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCCc2nccc(C3CC3)n2)nc(Nc2ccc(F)c(Cl)c2)n1 | BRD4 | 1 |
82,189,268 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
178,967,704 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3cncc(OC)c3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
82,788,302 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cl.Cl.NCc1cc2n(n1)CCCO2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3ncncc3Br)n2)CC1 | sEH | 1 |
83,531,903 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCC4(Cc5ccccc5)CC4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc2N1 | sEH | 1 |
78,277,367 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cl.NCC1CCCC2(CCC2)C1O | O=C1C(N2CCOCC2)=CCCN1c1ccc(Nc2nc(NCC3CCCC4(CCC4)C3O)nc(NC3(C(=O)N[Dy])CCCC3)n2)cc1 | sEH | 1 |
82,870,889 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Nc1[nH]c(=O)ncc1F | CC1(CCCCNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3[nH]c(=O)ncc3F)n2)OCCO1 | sEH | 1 |
126,809,512 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C)n3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)o1 | HSA | 1 |
82,376,255 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ncon3)nc(Nc3ncc(-c4ccccc4)s3)n2)CC1 | sEH | 1 |
82,314,671 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(NCc3cn4cc(Cl)ccc4n3)n2)CC1 | sEH | 1 |
96,695,541 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1cc(N)ccc1O | Cc1cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
82,206,581 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | CCSCCN.Cl | CCSCCNc1nc(NCc2ccc[n+]([O-])c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
19,397,430 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2cc(Br)ccn2n1 | CC(OC(C)(C)C)C(Nc1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
82,160,495 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | NCc1ccc(C(=O)N2CCCC2)cc1 | Cc1sc(CCNc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)nc1-c1ccccc1 | sEH | 1 |
83,409,542 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1nc(-c2ccccc2Cl)cs1 | O=C(NCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1)c1ccn[nH]1 | sEH | 1 |
82,162,418 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Nc1cc(-c2ccccc2)[nH]n1 | Cc1sc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(-c4ccccc4)[nH]n3)n2)c(C#N)c1C | sEH | 1 |
55,240,802 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1noc2ccc(F)cc12 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCC2CSC2)nc(Nc2noc3ccc(F)cc23)n1 | sEH | 1 |
82,294,640 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(NCCC2CC3(CCC3)CO2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
38,603,012 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc2c(c1)CC(=O)N2 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc3c(c2)CC(=O)N3)n1 | sEH | 1 |
167,891,779 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCC1CCC(F)(F)CC1 | CCOC(=O)c1ncccc1Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | HSA | 1 |
147,956,358 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(Nc2ccc(-c3cnco3)cc2)nc(Nc2cc(C3CC3)[nH]n2)n1 | BRD4 | 1 |
72,290,277 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | N#Cc1ccsc1N | Cc1cc(O)ccc1Nc1nc(Nc2sccc2C#N)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,509,941 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3ncnc4[nH]cnc34)n2)CC1 | sEH | 1 |
19,346,151 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1N1CCC(C(N)=O)CC1 | CC(CCN)S(C)=O | CC(OC(C)(C)C)C(Nc1nc(NCCC(C)S(C)=O)nc(NCc2cccnc2N2CCC(C(N)=O)CC2)n1)C(=O)N[Dy] | BRD4 | 1 |
190,446,756 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2Cl)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
177,435,124 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)cn1 | HSA | 1 |
54,982,067 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(O)(CN)c1ccsc1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cncc(F)c2)nc(NCC(C)(O)c2ccsc2)n1 | sEH | 1 |
100,096,101 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1noc2c1COCC2 | O=C1NCc2cc(Nc3nc(NCc4noc5c4COCC5)nc(N[C@@H](Cc4ccc(F)cc4F)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
82,152,449 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nn(C)c2ncc(CN)cc12.Cl | CC1(C)NC(=O)N(CCCN)C1=O.Cl | Cc1nn(C)c2ncc(CNc3nc(NCCCN4C(=O)NC(C)(C)C4=O)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)cc12 | sEH | 1 |
81,730,781 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1nccs1 | CC(=O)SCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nccs2)n1 | sEH | 1 |
82,042,154 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Cc1c(Br)cccc1Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
100,060,309 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | HSA | 1 |
140,326,680 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1 | BRD4 | 1 |
16,366,839 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)c1cccc(N)c1 | NCCC(O)C1CCCC1 | CC(=O)c1cccc(Nc2nc(NCCC(O)C3CCCC3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
30,267,420 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Cc1cnc(F)c(CN)c1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2cc(C)cnc2F)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
248,448,527 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | CC(CNc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1)N1CCC1 | sEH | 1 |
83,007,860 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCC(F)(F)C3(OC)CCOCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
82,395,368 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cl.NCC(F)(F)CC1CC1 | Cn1ccc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC(F)(F)CC4CC4)n3)ccc21 | sEH | 1 |
92,005,189 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCc2ccc(O)c3ncccc23)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1)Sc1ccccc1 | HSA | 1 |
147,009,313 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3cncc(F)c3)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
17,455,545 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)c1cccc(N)c1 | Cl.Cl.NCc1nc2c(s1)CCC2 | CC(=O)c1cccc(Nc2nc(NCc3nc4c(s3)CCC4)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
82,337,318 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCCn4cnc5sccc5c4=O)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)sc2c1 | sEH | 1 |
64,570,587 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cnc(N)cn1 | Cl.Cn1cc(N)ccc1=O | COc1cnc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)cn1 | BRD4 | 1 |
82,082,633 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1[N+](=O)[O-] | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C)c([N+](=O)[O-])cn2)n1 | sEH | 1 |
91,981,720 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cn[nH]c1 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCC=Cc2cccnc2)nc(Nc2cn[nH]c2)n1 | HSA | 1 |
292,943,057 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCc2cncc(F)c2)nc(Nc2ccc3c(c2)OCCCO3)n1 | sEH | 1 |
165,385,794 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1 | BRD4 | 1 |
81,933,959 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | COc1ccc([N+](=O)[O-])c(N)n1 | COCc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(OC)ccc3[N+](=O)[O-])n2)cc1 | sEH | 1 |
209,600,434 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCCc3ncc(C)s3)nc(Nc3cccc(C(=O)N[Dy])c3)n2)o1 | HSA | 1 |
72,672,464 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCc1cnn(Cc2ccccc2)c1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCC2CSC2)nc(NCc2cnn(Cc3ccccc3)c2)n1 | sEH | 1 |
74,344,191 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | NCCc1coc2ccccc12 | COc1ccc(CNc2nc(NCCc3coc4ccccc34)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
89,361,637 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
18,844,830 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSc1ccc(CN)cc1C#N.Cl | Nc1cc(Cl)c(F)c(Cl)c1 | CSc1ccc(CNc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1C#N | BRD4 | 1 |
82,391,117 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncns2)n1 | sEH | 1 |
83,407,694 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | NCCOc1cccnc1 | O=C(NCCNc1nc(NCCOc2cccnc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1ccccc1F | sEH | 1 |
116,743,512 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | Cl.Cl.NCc1nc2c(s1)CCC2 | COC(=O)c1cc(Nc2nc(NCc3nc4c(s3)CCC4)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)ccc1Cl | BRD4 | 1 |
188,269,960 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ncnc4[nH]ncc34)nc(Nc3cc4cccnc4c4ncccc34)n2)cc1 | HSA | 1 |
284,861,380 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2cncc(F)c2)nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)n1 | HSA | 1 |
192,725,225 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(Nc4ccc5ncoc5c4)nc(Nc4ccc(C(=O)N[Dy])cc4O)n3)ccc2N1 | sEH | 1 |
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