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 |
|---|---|---|---|---|---|---|
192,591,031 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3nc4cccc(Br)n4n3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)c(O)c1 | HSA | 1 |
190,474,652 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nc[nH]n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3nc[nH]n3)n2)c(Cl)c1 | sEH | 1 |
82,413,806 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(C#N)c3)n2)cc1 | sEH | 1 |
86,158,347 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | COc1ccc(N)cc1OC | CCN(CCCNc1nc(Nc2ccc(OC)c(OC)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1)S(C)(=O)=O | BRD4 | 1 |
246,867,221 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cccc5cc[nH]c45)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)ccc2[nH]1 | sEH | 1 |
82,816,268 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Nc1ccnc(Cl)n1 | CC(=O)Nc1cccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccnc(Cl)n3)n2)n1 | sEH | 1 |
4,626,654 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | C#CC[C@H](Nc1nc(Nc2ccc(OC)c(OC)c2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,198,916 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCc3cc(Br)cc4cccnc34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
206,746,699 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)n1 | HSA | 1 |
82,387,064 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccsc3)nc(Nc3ccc(O)cc3Cl)n2)CC1 | sEH | 1 |
82,738,457 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1 | sEH | 1 |
83,867,966 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Nc1cc(Cl)nnc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cc(Cl)nnc3Cl)nc(Nc3ncccc3F)n2)CC1 | sEH | 1 |
277,509,802 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Nc1nc[nH]n1 | O=C(C[C@H]1Cc2ccccc2CN1c1nc(NCC[C@@H]2COC[C@H]2O)nc(Nc2nc[nH]n2)n1)N[Dy] | HSA | 1 |
50,880,158 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(NCCC3CSC3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)c(Cl)c1 | sEH | 1 |
82,018,664 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | Nc1ccc(O)cc1C(F)(F)F | CS(=O)(=O)Nc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(O)cc3C(F)(F)F)n2)c1 | sEH | 1 |
103,210,669 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2cc(=O)c(O)co2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | HSA | 1 |
198,088,572 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C1NC(Cc2ccc(Nc3nc(NCc4ccc(NC(=O)c5ccco5)cc4)nc(Nc4ccc(Cl)c(C(=O)N[Dy])c4)n3)cc2)CO1 | BRD4 | 1 |
61,179,594 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | C[Si](C)(C)C#Cc1ccc(N)cn1 | CNC(=O)c1ccc(Nc2nc(Nc3ccc(C#C[Si](C)(C)C)nc3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1F | BRD4 | 1 |
164,535,036 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3ccc(C(C)(C)C#N)cc3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)sc1C | BRD4 | 1 |
13,339,653 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cl.Cl.NCc1ccc2ccccc2n1 | COc1ccc(Nc2nc(NCc3ccc4ccccc4n3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
265,881,374 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | CSSCCN.Cl | CSSCCNc1nc(NCC(C)OC(C)(C)C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 1 |
14,115,313 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(Cl)ccc1Cl | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2cncc(F)c2)nc(Nc2nc(Cl)ccc2Cl)n1)C(=O)N[Dy] | HSA | 1 |
18,570,306 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CCN)S(C)=O | NCC1CN2CCN1CC2 | CC(OC(C)(C)C)C(Nc1nc(NCCC(C)S(C)=O)nc(NCC2CN3CCN2CC3)n1)C(=O)N[Dy] | BRD4 | 1 |
96,620,024 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCC2CCC(C(F)F)CC2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | sEH | 1 |
29,227,745 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCCC(=O)NCc1ccccc1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCCC(=O)NCc2ccccc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
192,049,164 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | NCCS(=O)Cc1ccccc1 | COc1nc(Cl)ncc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | BRD4 | 1 |
187,598,233 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC(OC)C2CCCOC2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | HSA | 1 |
59,279,556 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1nnc(S)s1 | Cc1nnc(CCCNc2nc(Nc3nnc(S)s3)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)s1 | BRD4 | 1 |
150,130,191 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)cc1 | BRD4 | 1 |
57,303,902 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)n1 | sEH | 1 |
16,849,532 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2cncc(F)c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | sEH | 1 |
90,189,314 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | NCC1CCCCC(F)(F)C1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCC2CCCCC(F)(F)C2)nc(Nc2cc(Cl)cnc2Cl)n1 | sEH | 1 |
203,636,935 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
81,770,198 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Nc1ccncc1[N+](=O)[O-] | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccncc2[N+](=O)[O-])n1)c1c(Cl)cccc1Cl | sEH | 1 |
252,595,332 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
72,173,934 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCc1cc(Br)no1 | COc1ccc(Nc2nc(NCc3cc(Br)no3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
213,881,355 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Nc1nc2ccccc2s1 | Cc1cc(C#N)c(Nc2nc(Nc3nc4ccccc4s3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)s1 | BRD4 | 1 |
121,071,663 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Cl.Cn1cc(N)ccc1=O | CN1CC(CCNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
271,095,319 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2ccc(F)c(Cl)c2F)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 1 |
218,607,612 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3ccc(C#N)c(C(F)(F)F)c3)n2)sn1 | BRD4 | 1 |
158,997,232 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(Nc2cncnc2)nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])n1)NCc1ccncc1 | HSA | 1 |
101,826,388 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
99,212,318 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC1(CCCCNc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)OCCO1 | sEH | 1 |
254,260,019 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1ccnc(Cl)c1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 1 |
82,470,626 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Nc1ncc(Cl)cc1Cl | O=C(N[Dy])C1CCC(CNc2nc(NCCC(O)C3CCCC3)nc(Nc3ncc(Cl)cc3Cl)n2)CC1 | sEH | 1 |
82,139,936 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | Nc1nc[nH]n1 | Cc1nc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc[nH]n3)n2)oc1C | sEH | 1 |
80,488,266 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | BRD4 | 1 |
82,504,874 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Nc1ncc(F)cc1[N+](=O)[O-] | O=C(N[Dy])C1CCC(CNc2nc(NCc3c(F)cccc3N3CCCC3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
275,501,319 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccc2c(c1)CCCC2=O | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(Nc4ccc5c(c4)CCCC5=O)nc(N[C@@H](CC(=O)N[Dy])c4cccc(Cl)c4Cl)n3)sc2C1 | BRD4 | 1 |
163,940,992 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1cncc(F)c1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3cncc(F)c3)n2)c1 | HSA | 1 |
256,010,453 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1nccnc1Br | Cl.Cl.NCC1CCN(CC(F)F)CC1 | O=C(C[C@@H](Nc1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2nccnc2Br)n1)c1ccc(Br)cc1)N[Dy] | sEH | 1 |
232,574,395 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ncc[nH]3)nc(N3CCCC3C(=O)N[Dy])n2)n1 | HSA | 1 |
82,213,181 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Nc1ccc(-c2cnco2)cc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cn4cc(Br)ccc4n3)nc(Nc3ccc(-c4cnco4)cc3)n2)CC1 | sEH | 1 |
72,105,724 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | Cc1cc2cc(CN)ccc2[nH]1 | COC(=O)c1nccnc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
38,625,706 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cl.NCc1nnc2ncccn12 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(NCc2nnc3ncccn23)n1 | HSA | 1 |
83,029,445 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cl.Nc1cc(O)ccn1 | COc1c(F)ccc(F)c1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(O)ccn2)n1 | sEH | 1 |
111,278,218 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Nc1nc2c(Br)cccc2s1 | CN1CCN(Cc2ccc(Nc3nc(Nc4nc5c(Br)cccc5s4)nc(N[C@H](C(=O)N[Dy])C4CC4)n3)cc2C(F)(F)F)CC1 | HSA | 1 |
83,611,406 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | NCc1nccs1 | O=C1CCCN1Cc1ccccc1CNc1nc(NCc2nccs2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
103,610,968 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cl.Cl.NCCC(=O)Nc1ccncc1 | CCOC(=O)c1ncccc1Nc1nc(NCCC(=O)Nc2ccncc2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
229,702,449 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(Nc2ccc(F)cc2F)nc(Nc2ncnc3[nH]ncc23)n1 | BRD4 | 1 |
200,962,090 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ncnc(=O)[nH]3)n2)c1F | HSA | 1 |
226,177,024 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1noc2ccc(F)cc12 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCc4cnc5n4CCOC5)nc(Nc4noc5ccc(F)cc45)n3)nc2c1 | HSA | 1 |
81,993,941 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Nc1ccc2c(c1)CCCC2=O | COc1ccccc1OCCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3c(c2)CCCC3=O)n1 | sEH | 1 |
83,348,789 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Nc1ccnc(Cl)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(F)CCOC3)nc(Nc3ccnc(Cl)c3)n2)CC1 | sEH | 1 |
112,741,095 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | BRD4 | 1 |
82,300,802 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | NCc1ccsc1 | O=C(N[Dy])C1CCC(CNc2nc(NCCCCF)nc(NCc3ccsc3)n2)CC1 | sEH | 1 |
55,507,436 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | NCCC1CSC1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCC2CSC2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1 | sEH | 1 |
57,529,104 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cc1ccc(C[C@H](Nc2nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
82,837,253 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCC1CCCOC1 | CC(C)(CCC#N)CNc1nc(NCC2CCCOC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,746,152 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Nc1cccnc1F | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc(C4CC4)cs3)nc(Nc3cccnc3F)n2)CC1 | sEH | 1 |
46,772,204 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2cn[nH]c2)n1 | sEH | 1 |
16,507,866 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CC(CCN)S(C)=O | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCCC(C)S(C)=O)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)cc2)ccn1 | BRD4 | 1 |
231,081,187 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COc1cncc(N)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cncc(OC)c2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | HSA | 1 |
18,084,835 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc2n1CCOC2 | CCSCCN.Cl | CCSCCNc1nc(NCc2cnc3n2CCOC3)nc(NC(CC(C)C)C(=O)N[Dy])n1 | HSA | 1 |
127,182,937 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cccc(C(=O)N5CCCC5)c4)nc(N[C@H](Cc4ccccc4Cl)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
122,892,441 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
214,625,222 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(Nc3nncs3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)c1 | sEH | 1 |
82,518,050 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | NCc1cccc2c1OCO2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc(NCc3cccc4c3OCO4)n2)CC1 | sEH | 1 |
273,722,433 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | COc1ccc(N)cc1OC | CC(O)(CN)c1ccsc1 | COc1ccc(Nc2nc(NCC(C)(O)c3ccsc3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)cc1OC | BRD4 | 1 |
21,901,174 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | CCOC(=O)c1ncccc1N | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cc(OCC)c(C(=O)N[Dy])cc2Cl)nc(Nc2cccnc2C(=O)OCC)n1 | HSA | 1 |
17,718,308 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccncc1CN | Cc1cc(CN)c(C)o1 | COc1ccncc1CNc1nc(NCc2cc(C)oc2C)nc(NC(CC(C)C)C(=O)N[Dy])n1 | sEH | 1 |
227,568,088 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)[nH]n1 | HSA | 1 |
18,267,856 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cnn(Cc2ccccc2)c1 | Cn1ccc(N)n1 | CC(C)CC(Nc1nc(NCc2cnn(Cc3ccccc3)c2)nc(Nc2ccn(C)n2)n1)C(=O)N[Dy] | HSA | 1 |
123,369,717 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Cl.NCc1cnc(Cl)s1 | COc1ccc(Nc2nc(NCc3cnc(Cl)s3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
72,903,964 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2cccc3ocnc23)n1 | HSA | 1 |
17,311,777 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2cnccc2c1 | Nc1ccc([N+](=O)[O-])c(F)c1 | CC(C)(C)OCC(Nc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(Nc2ccc3cnccc3c2)n1)C(=O)N[Dy] | HSA | 1 |
121,756,665 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
102,383,485 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3nccc(-c4cccnc4)n3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c1C | HSA | 1 |
135,276,429 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | CSc1nnc(CN)s1 | COC(=O)c1ccc(Nc2nc(NCc3nnc(SC)s3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
6,721,447 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1C | Nc1nc(Cl)c2cn[nH]c2n1 | C=CCC(Nc1nc(Nc2ccc(C(=O)OC)c(C)c2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1)C(=O)N[Dy] | HSA | 1 |
82,080,971 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)c(Cl)cn3)n2)n1 | sEH | 1 |
29,090,999 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc2c(c1)COC2=O | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCCC2CSC2)nc(Nc2ccc3c(c2)COC3=O)n1 | sEH | 1 |
82,069,268 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(CS(C)(=O)=O)CCOCC3)n2)ccc1Cl | sEH | 1 |
263,055,878 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(NCc2ccc(O)c3ncccc23)n1)N[Dy] | sEH | 1 |
242,988,803 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.Cl.NCCn1cc(C2CC2)nn1 | CC(C)(CCC#N)CNc1nc(NCCn2cc(C3CC3)nn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 1 |
1,622,721 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Cl.NCc1ccsc1C(F)(F)F | C#CC[C@@H](Nc1nc(NCc2ccsc2C(F)(F)F)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
6,565,426 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cc1cc(CN)c(C)o1 | C=CCC(Nc1nc(NCc2cc(C)oc2C)nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)n1)C(=O)N[Dy] | HSA | 1 |
284,529,873 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | NCc1cnc(N2CCOCC2)c(F)c1 | COC(=O)c1cc(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1C | BRD4 | 1 |
82,190,798 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Nc1ccc2nsnc2c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3ccc4nsnc4c3)n2)CC1 | sEH | 1 |
83,088,551 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | COc1cnc(Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc1 | sEH | 1 |
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