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 |
|---|---|---|---|---|---|---|
164,477,991 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ncc(F)cn3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)ccc1=O | BRD4 | 1 |
237,018,504 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCCC[C@@H]1NC(=O)NC1=O | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCCC[C@@H]2NC(=O)NC2=O)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
69,147,047 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)[nH]n1 | sEH | 1 |
213,476,675 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2cncnc2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | sEH | 1 |
82,111,214 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | CC(C)(C)c1ccc(O)c(N)c1 | Cc1cccc(OCCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C(C)(C)C)ccc3O)n2)c1C | sEH | 1 |
83,879,966 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2noc3ccc(F)cc23)n1 | sEH | 1 |
83,648,627 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Cl.NCCCNC(=O)C1CCC1 | O=C(NCCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1)C1CCC1 | sEH | 1 |
81,748,496 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | CC(C)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1)C(=O)N1CCCC1 | sEH | 1 |
83,054,849 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1nc(=O)[nH]cc1Br | COc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(=O)[nH]cc3Br)n2)c(C)c1OC | sEH | 1 |
187,996,552 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])c1ccc(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCC3CS(=O)(=O)c4ccccc43)n2)cc1 | HSA | 1 |
109,530,171 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCC3CCCC3(F)F)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
94,778,434 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | COC(=O)c1cc(Cl)nc(Cl)c1N | C#CCOc1cccc(CNc2nc(Nc3c(C(=O)OC)cc(Cl)nc3Cl)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c1 | HSA | 1 |
254,611,985 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCCC2CSC2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)N[Dy] | sEH | 1 |
81,907,751 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | Nc1nccc(-c2cccnc2)n1 | COC(=O)c1nccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nccc(-c3cccnc3)n2)n1 | sEH | 1 |
71,641,819 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | NCc1cccnc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cccnc3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)c1 | HSA | 1 |
106,630,371 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
241,793,965 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | NCc1cnns1 | O=C(COC[C@H]1CCCN1c1nc(NCc2cnns2)nc(Nc2cncc(Cl)n2)n1)N[Dy] | HSA | 1 |
218,295,615 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1cc(F)c(F)cc1Br | Cc1ccc(O)c(CNc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3cc(F)c(F)cc3Br)n2)n1 | BRD4 | 1 |
83,794,403 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccnc3Cl)n2)cc1 | sEH | 1 |
122,281,539 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCCC(=O)NCc1ccccc1 | COc1ccc(Nc2nc(NCCC(=O)NCc3ccccc3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
75,008,347 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2nc3cc(Br)ccn3n2)n1 | HSA | 1 |
128,819,337 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COC1CCC(CCN)CC1 | COc1ccc(Nc2nc(NCCC3CCC(OC)CC3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)cc1OC | BRD4 | 1 |
273,324,258 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 1 |
82,571,561 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | Nc1cccc(F)n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cccc(F)n3)nc(Nc3cc(Cl)nnc3Cl)n2)CC1 | sEH | 1 |
82,893,002 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | NCC1(C2CC2)CCCO1 | CCN(CCCNc1nc(NCC2(C3CC3)CCCO2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)S(C)(=O)=O | sEH | 1 |
82,478,369 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3SCCS3)nc(Nc3nc4ccc(Cl)cc4o3)n2)CC1 | sEH | 1 |
251,902,217 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | COc1c(F)cccc1Nc1nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | sEH | 1 |
54,039,463 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.NCc1cnc2n1CCOC2 | Cl.Cl.NCC1CCNC(=O)C1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cnc4n3CCOC4)nc(NCC3CCNC(=O)C3)n2)c1C | HSA | 1 |
13,341,333 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1[N+](=O)[O-] | CSc1nnc(CN)s1 | COc1ccc(Nc2nc(NCc3nnc(SC)s3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1[N+](=O)[O-] | BRD4 | 1 |
65,100,495 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1ccccc1N1CCOCC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
107,755,759 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
83,148,851 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | Nc1nc2ccc(Cl)cc2o1 | Cc1cc(Cl)nnc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc3ccc(Cl)cc3o2)n1 | sEH | 1 |
11,087,483 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC(=O)c1cncc(N)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)c1 | sEH | 1 |
20,972,851 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(O)c(N)c1 | Nc1cc(=O)[nH]c(=O)[nH]1 | CCCCC(Nc1nc(Nc2cc(=O)[nH]c(=O)[nH]2)nc(Nc2cc(OC)ccc2O)n1)C(=O)N[Dy] | HSA | 1 |
82,637,345 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | NCC(c1cccs1)N1CCOCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC(c3cccs3)N3CCOCC3)nc(Nc3ccc(N4CCOCC4)cn3)n2)CC1 | sEH | 1 |
231,082,178 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ccc(F)c(Cl)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(F)c(Cl)c2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | sEH | 1 |
284,791,173 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Nc1ccc2c(c1)CNC2=O | Cc1ncc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cc1Br | BRD4 | 1 |
108,728,181 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
17,159,360 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 1 |
285,307,989 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | NCc1ccc(F)nc1 | O=C1CCc2cc(Nc3nc(NCc4ccc(F)nc4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
72,228,887 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | CSSCCN.Cl | CSSCCNc1nc(NCCSSC)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 1 |
220,584,607 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(N[Dy])c1cncc(Nc2nc(NCc3cncc(F)c3)nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)n2)n1 | HSA | 1 |
96,399,990 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)sc1C | BRD4 | 1 |
226,660,089 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | CC1(C)CC(CN)C(C)(C)O1 | CC(CCNc1nc(NCC2CC(C)(C)OC2(C)C)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1)S(C)=O | BRD4 | 1 |
146,887,015 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
206,819,872 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCc4nnc5ncccn45)nc(Nc4ccc(F)c(Cl)c4F)n3)ccc2c1 | HSA | 1 |
72,340,182 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | NCC1CS(=O)(=O)c2ccccc21 | Cc1nc(Cl)ccc1Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
18,109,158 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1ccc(O)cc1Cl | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(Nc3ccc(O)cc3Cl)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
25,885,663 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | NCc1cccs1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cccs4)nc(N(C)[C@@H](CC4CCCCC4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
237,181,721 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCCC1CSC1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(NCCC3CSC3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)CC1 | sEH | 1 |
82,148,732 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
74,584,647 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | CCOc1cc(N)ccn1 | CCOc1cc(Nc2nc(NCc3ccc[n+]([O-])c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
116,433,669 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1cc[nH]n1 | O=C1NCc2cc(Nc3nc(Nc4cc[nH]n4)nc(N[C@H](CC4CCCC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
221,331,129 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | NCc1cc(C(F)F)on1 | CNC(=O)COCCNc1nc(NCc2cc(C(F)F)on2)nc(Nc2cnccc2C(=O)N[Dy])n1 | BRD4 | 1 |
111,492,898 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | Nc1ncnc(=O)[nH]1 | Cc1cc(Nc2nc(Nc3ncnc(=O)[nH]3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)n(C(C)C)n1 | HSA | 1 |
187,672,602 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | Cn1nccc1[C@@H]1OCC[C@H]1CN | COc1cccc(Nc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)c1F | BRD4 | 1 |
28,347,048 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(N)c(F)c1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(C(C)=O)cc2F)nc(Nc2ccc(C(C)=O)cc2F)n1 | BRD4 | 1 |
53,948,806 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.NCC1CC2(C1)CC2(F)F | NCc1cc(C(F)F)on1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cc(C(F)F)on3)nc(NCC3CC4(C3)CC4(F)F)n2)c1C | HSA | 1 |
19,528,281 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccnc(Cl)n1 | Cl.Cn1cc(N)ccc1=O | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2ccnc(Cl)n2)n1)C(=O)N[Dy] | BRD4 | 1 |
245,319,616 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1cnc(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)cn1 | HSA | 1 |
510,229 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ccc2nc(N)sc2c1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cncc(F)c2)nc(Nc2nc3ccc(OC)cc3s2)n1 | HSA | 1 |
66,968,443 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCc1cc(Br)no1 | N#Cc1ccc(C[C@H](Nc2nc(NCc3cncc(F)c3)nc(NCc3cc(Br)no3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
279,077,591 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(F)c1 | CC(CN)Sc1ccccc1 | COC(=O)c1cc(F)cc(Nc2nc(NCC(C)Sc3ccccc3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)c1 | sEH | 1 |
18,787,335 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | NCC1CCCn2ccnc21 | COc1ccc(Nc2nc(NCC3CCCn4ccnc43)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1OC | BRD4 | 1 |
17,864,175 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(Cl)ccc1N | NCC1CCC(F)(F)CC1 | Cc1nc(Cl)ccc1Nc1nc(NCC2CCC(F)(F)CC2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,723,658 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3cnc(Br)cn3)n2)CC1 | sEH | 1 |
83,127,839 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cl.NCC1CC2CC1C1CC21 | Cc1c(CNc2nc(NCC3CC4CC3C3CC43)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)oc2ccc(F)cc12 | sEH | 1 |
74,343,006 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COc1cc(C#N)c(F)cc1N | COc1cc(C#N)c(F)cc1Nc1nc(NCc2ccc(OC)c(OC)c2C)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
58,251,829 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc2nccn2c1 | Cc1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc4nccn4c3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
195,132,824 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2c(Br)cccc2s1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2nc3c(Br)cccc3s2)n1 | sEH | 1 |
29,715,559 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1ncc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)n2)cn1 | HSA | 1 |
65,926,532 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)CCC1 | sEH | 1 |
82,982,513 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cc1nc(Cl)ccc1N | COC(=O)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)nc3C)n2)cc1OC | sEH | 1 |
216,082,620 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | Cn1cc(C(F)F)c(CN)n1 | Cc1cc(Nc2nc(NCc3nn(C)cc3C(F)F)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
214,041,823 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cccc(-n4ccnn4)c3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)n1 | HSA | 1 |
28,451,761 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOc1ccnc(N)c1 | N#Cc1c[nH]nc1N | CCOc1ccnc(Nc2nc(Nc3n[nH]cc3C#N)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)c1 | HSA | 1 |
285,107,820 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCC2CCCCC(F)(F)C2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)S(C)=O | BRD4 | 1 |
82,275,998 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CCCC4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccc2[nH]1 | sEH | 1 |
73,987,651 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC1CN(S(=O)(=O)CCNc2nc(Nc3cccc4cnccc34)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)CC(C)O1 | HSA | 1 |
82,840,463 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | C=C(C)COCCN.Cl | C=C(C)COCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)n1 | sEH | 1 |
81,752,363 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC(C)CC(C)(CNc1nc(NCCCN2C(=O)NC(C)(C)C2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
13,808,619 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1(CO)CCOC1 | Nc1ccc2c(c1)CNC2=O | CC(C)(C)OC(=O)CCC(Nc1nc(NCC2(CO)CCOC2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
112,631,922 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4cc(Cl)ncc4C)nc(N[C@H](C(=O)N[Dy])C4CCCC4)n3)sc2c1 | BRD4 | 1 |
146,079,393 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Nc1ccc2c(c1)CNC2=O | CCC(CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
127,730,718 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cn1cc(-c2ccccc2CN)cn1 | COc1ccc(Nc2nc(NCc3ccccc3-c3cnn(C)c3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
98,578,546 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCc4cn(C)nc4Br)nc(N[C@@H](Cc4ccc(F)cc4)C(=O)N[Dy])n3)sc2c1 | HSA | 1 |
82,798,721 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cl.NCc1nc2ccccc2o1 | C#Cc1ccc(Nc2nc(NCc3nc4ccccc4o3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
260,402,223 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CC(=O)SCCN.Cl | Cn1cc(CN)cn1 | CC(=O)SCCNc1nc(NCc2cnn(C)c2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
82,928,582 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cc1cnc(Cl)nc1N | CCSCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(Cl)ncc2C)n1 | sEH | 1 |
96,171,199 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cc1cc2cc(CN)ccc2[nH]1 | COc1ncccc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | HSA | 1 |
272,745,506 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | CC(C)(CN)CCC#N | Cc1cc(Nc2nc(NCC(C)(C)CCC#N)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)on1 | sEH | 1 |
83,187,632 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)n2)c(Cl)n1 | sEH | 1 |
19,376,401 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)ccc1F | Nc1nnn[nH]1 | CC(OC(C)(C)C)C(Nc1nc(Nc2nnn[nH]2)nc(Nc2cc(Cl)ccc2F)n1)C(=O)N[Dy] | HSA | 1 |
109,898,379 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | NCc1noc2c1COCC2 | O=C1CCCc2cc(Nc3nc(NCc4noc5c4COCC5)nc(N[C@@H](Cc4cscn4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
19,037,148 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ncc[nH]1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCc3ncc[nH]3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1C | BRD4 | 1 |
82,210,679 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Nc1nccs1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(-n4ccnn4)c3)nc(Nc3nccs3)n2)CC1 | sEH | 1 |
19,322,046 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cc(-c2ccccc2)[nH]n1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(OC(C)(C)C)C(Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
182,958,227 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1cncc(F)c1 | O=C(O)c1cc(Nc2nc(Nc3cn[nH]c3)nc(Nc3cncc(F)c3)n2)ccc1C(=O)N[Dy] | sEH | 1 |
56,555,635 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cccc2cnccc12 | CN1CCN(c2ccc(N)cc2F)CC1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(Nc3cccc4cnccc34)n2)cc1 | HSA | 1 |
82,112,225 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cn1c(=O)cc(N)[nH]c1=O | Cc1cccc(OCCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(=O)n(C)c(=O)[nH]3)n2)c1C | sEH | 1 |
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