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 |
|---|---|---|---|---|---|---|
82,111,397 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | CN1CC(CCN)CC1=O | Cc1cccc(OCCCNc2nc(NCCC3CC(=O)N(C)C3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1C | sEH | 1 |
82,015,316 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCCC2NS(C)(=O)=O)n1 | sEH | 1 |
81,812,657 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | CC(CN)c1nccs1 | CCOC(=O)c1cccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)c2nccs2)n1 | sEH | 1 |
82,135,730 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Cc1sc(CN)nc1C(C)C | Cc1cnc(Nc2nc(NCc3nc(C(C)C)c(C)s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
146,863,435 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCc2cn3cccc(F)c3n2)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
25,242,915 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COC(=O)c1ccc(N)cc1OC | COc1cccc(F)c1CN | COC(=O)c1ccc(Nc2nc(NCc3c(F)cccc3OC)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
124,011,195 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc(F)c(Cl)c3F)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)sc1C | BRD4 | 1 |
83,350,892 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | NCc1cnn(Cc2ccccc2)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cnn(Cc4ccccc4)c3)nc(NCC3(OCCO)CCS(=O)(=O)C3)n2)CC1 | sEH | 1 |
48,838,654 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(Cn2ccnc2)cc1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | HSA | 1 |
273,509,499 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC(CN)OC(C)(C)C.Cl | Cl.Cn1cc(N)ccc1=O | CC(CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1)OC(C)(C)C | BRD4 | 1 |
82,625,135 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Cl.NC[C@@H]1CCCO1 | O=C(N[Dy])C1CCC(CNc2nc(NC[C@@H]3CCCO3)nc(Nc3ccc(F)nc3)n2)CC1 | sEH | 1 |
116,007,465 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cl.NCc1cc(Br)no1 | Cn1cc(Nc2nc(NCc3cc(Br)no3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
81,986,849 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCc2c(F)cccc2OC)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,947,747 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | COc1cc(C#N)c(F)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)n1 | sEH | 1 |
265,246,796 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCc4cncc(F)c4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Br)cc4)n3)n2n1 | sEH | 1 |
62,031,511 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2cnc(Cl)cn2)n1 | HSA | 1 |
47,355,251 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCc1nc2cc(F)ccc2o1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2cncc(F)c2)nc(NCc2nc3cc(F)ccc3o2)n1 | sEH | 1 |
116,351,496 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(CN)OC(C)(C)C.Cl | CC(CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1)OC(C)(C)C | BRD4 | 1 |
83,139,074 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Nc1ncco1 | Cc1cc(C#N)cnc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ncco2)n1 | sEH | 1 |
111,029,825 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(Nc4cccc5ocnc45)nc(N[C@@H]4CC[C@H](C(=O)N[Dy])C4)n3)ccc2N1 | sEH | 1 |
59,838,067 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | Cc1nnsc1CN | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2snnc2C)nc(Nc2ccnc(-c3ccccc3)c2)n1 | HSA | 1 |
113,557,185 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cc1conc1CN | COc1ccc(CNc2nc(NCc3nocc3C)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)c(C)c1OC | BRD4 | 1 |
257,217,736 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CCOC(=O)c1ccc(O)c(N)c1 | Nc1nc2cccc(Br)n2n1 | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3nc4cccc(Br)n4n3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)c1 | HSA | 1 |
82,247,345 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | NCc1cc2c(s1)CCSC2 | O=C1CCC(Nc2nc(NCc3cc4c(s3)CCSC4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
82,714,139 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccnc(Cl)c2)n1)NCc1ccccc1 | sEH | 1 |
76,784,206 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCc2nccc3[nH]ccc23)nc(NC2(C(=O)N[Dy])CCC2)n1 | HSA | 1 |
8,014,844 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(C#N)cc1N | Cc1cc2cc(CN)ccc2[nH]1 | C=CCC[C@@H](Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2cc(C#N)ccc2C)n1)C(=O)N[Dy] | sEH | 1 |
56,688,862 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(C)(C)c1nnc(CN)s1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc(C[C@H](Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NCc3nnc(C(C)(C)C)s3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
258,686,547 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.Cl.NCCn1cccnc1=O | Cn1nccc1N | Cn1nccc1Nc1nc(NCCn2cccnc2=O)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 1 |
258,597,465 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cc1ccc(N)cc1Br | NCc1ccc(F)nc1 | Cc1ccc(Nc2nc(NCc3ccc(F)nc3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1Br | BRD4 | 1 |
293,542,474 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCC=Cc4cccnc4)nc(N4Cc5ccccc5C[C@@H]4C(=O)N[Dy])n3)ccc2N1 | HSA | 1 |
84,392,383 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])c1cccc(CNc2nc(NCc3cncc(F)c3)nc(NCC3CSCCN3Cc3ccccc3)n2)c1 | HSA | 1 |
218,954,898 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)n1 | BRD4 | 1 |
274,308,426 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4cc(Cl)c(O)c(Cl)c4)nc(N[C@@H](CC(=O)N[Dy])c4ccc(F)cc4)n3)cn2)CC1 | BRD4 | 1 |
82,611,557 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)cn1 | sEH | 1 |
207,061,091 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cl.Cl.NCC=Cc1cccnc1 | CC(CNc1nc(NCC=Cc2cccnc2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1)S(N)(=O)=O | sEH | 1 |
187,446,327 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Nc1nc(=O)[nH]cc1Br | CC(CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2nc(=O)[nH]cc2Br)n1)Oc1ccc(Cl)cc1 | BRD4 | 1 |
83,432,180 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | Nc1nc(=O)[nH]cc1Br | O=c1nc(Nc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Br)c[nH]1 | sEH | 1 |
82,206,482 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | CCC#CCN | CCC#CCNc1nc(NCc2ccc[n+]([O-])c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
13,330,498 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)c(C)c1OC | Cc1cc2cc(CN)ccc2[nH]1 | COc1ccc(CNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c(C)c1OC | HSA | 1 |
82,773,056 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccc(Cl)n3)n2)ncc1[N+](=O)[O-] | sEH | 1 |
285,009,477 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(NCc3cnoc3C3CC3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1C | BRD4 | 1 |
209,653,027 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | O=C(N[Dy])c1cccc(Nc2nc(NCC=Cc3cccnc3)nc(NCCCCN3C(=O)c4ccccc4C3=O)n2)c1 | HSA | 1 |
82,313,981 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n(C(C)C)n1 | sEH | 1 |
169,872,036 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2cccnc2[N+](=O)[O-])n1 | BRD4 | 1 |
32,100,952 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.Cl.NCc1cncc(F)c1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCc2cncc(F)c2)nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1)Oc1ccccc1C | HSA | 1 |
19,028,380 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cc1ncccc1N | Cc1ncccc1Nc1nc(NCc2cncc(F)c2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | HSA | 1 |
125,939,782 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NC[C@@H]1CCC(=O)N1 | O=C1CC[C@@H](CNc2nc(NCc3cnc4n3CCOC4)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)N1 | HSA | 1 |
43,511,900 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1cncc(F)c1 | NCC1CCCn2ccnc21 | CSc1ncc(Nc2nc(NCC3CCCn4ccnc43)nc(Nc3cncc(F)c3)n2)c(C(=O)N[Dy])n1 | sEH | 1 |
191,182,699 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3cncc(F)c3)n2)c(F)c1 | HSA | 1 |
188,045,635 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)nc1 | HSA | 1 |
82,324,640 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | NCCS(=O)Cc1ccccc1 | NC(=O)NCCNc1nc(NCCS(=O)Cc2ccccc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
86,509,803 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | NCc1ccc(CN2CCCC2=O)cc1 | Cc1nnc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)s1 | BRD4 | 1 |
81,746,951 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Nc1cc[nH]n1 | CC(C)(C)c1ocnc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc[nH]n2)n1 | sEH | 1 |
235,685,092 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | N#Cc1nc[nH]c1N | Cc1cc(Cl)cc(Nc2nc(Nc3[nH]cnc3C#N)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)c1 | HSA | 1 |
188,345,877 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cc1cccc(OCCCN)c1C.Cl | Cc1cccc(OCCCNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc4c(c3)CCC4=O)n2)c1C | BRD4 | 1 |
82,973,879 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | CN(C)c1cccnc1CN | COC(=O)c1cc(Nc2nc(NCc3ncccc3N(C)C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1Cl | sEH | 1 |
83,479,580 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | Nc1n[nH]c2cc(Cl)ccc12 | Cn1cc(-c2ccccc2CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)cn1 | sEH | 1 |
101,861,516 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC(=O)NCc3ccncc3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)n1 | sEH | 1 |
72,005,634 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Cl.Cn1cc(N)ccc1=O | CCN1C(=O)C[C@H](CNc2nc(Nc3ccc(=O)n(C)c3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)[C@H]1c1ccncc1 | BRD4 | 1 |
42,423,409 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cncc(F)c1 | Nc1ccc2nccn2c1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cncc(F)c3)nc(Nc3ccc4nccn4c3)n2)c1 | HSA | 1 |
82,556,039 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cnc1Cl | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)[nH]c1=O | sEH | 1 |
271,025,495 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2c(F)cccc2F)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 1 |
287,798,074 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | COC(=O)c1cc(O)cc(Nc2nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 1 |
259,143,698 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cl.NCCOC1CCS(=O)(=O)C1 | O=C(C[C@@H](Nc1nc(NCCOC2CCS(=O)(=O)C2)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1)c1cccc(Cl)c1)N[Dy] | sEH | 1 |
62,977,965 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc(Cl)c2[nH]cnc2n1 | Cn1cc(C[C@@H](Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)C(=O)N[Dy])c2ccccc21 | BRD4 | 1 |
254,610,962 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCCC2CSC2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 1 |
82,253,573 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | O=C(N[Dy])C1CCC(CNc2nc(NCC(F)(F)C(F)(F)F)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)CC1 | sEH | 1 |
287,722,618 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cc1cc2cc(CN)ccc2[nH]1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4ccc5[nH]c(C)cc5c4)nc(N4C5CCCCC5C[C@@H]4C(=O)N[Dy])n3)nc2)CC1 | HSA | 1 |
51,726,640 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1nccn1-c1ccccc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
959,571 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1cscc1CN | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cscc2C)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
81,743,423 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ccc(O)c(N)c1 | N#Cc1ccc(N)cc1 | CC(C)(C)c1ccc(O)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(C#N)cc3)n2)c1 | sEH | 1 |
208,035,676 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1nnn[nH]1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(Nc4nnn[nH]4)nc(Nc4nc(-c5cccc([N+](=O)[O-])c5)cs4)n3)c2O)c1 | HSA | 1 |
83,591,696 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | NCc1ccncn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccncn3)nc(NCc3c(F)cccc3N3CCCC3)n2)CC1 | sEH | 1 |
61,180,368 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCC1(CO)CCOC1 | CNC(=O)c1ccc(Nc2nc(NCC3(CO)CCOC3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)cc1F | BRD4 | 1 |
51,403,474 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(=O)c1nc(Cl)c(Cl)nc1N | Nc1ncnc(=O)[nH]1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2c(C)cc(C)cc2C(=O)N[Dy])n1 | HSA | 1 |
17,053,896 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cccc(N)n1 | Nc1nc2cc(Br)ccn2n1 | CC(C)(C)OCC(Nc1nc(Nc2cccc(C#N)n2)nc(Nc2nc3cc(Br)ccn3n2)n1)C(=O)N[Dy] | BRD4 | 1 |
252,461,724 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCc2c(F)cccc2N2CCCC2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1)S(C)=O | BRD4 | 1 |
21,194,725 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | CCCCC(Nc1nc(NCc2ccc(Oc3ccc(Cl)cc3Cl)c(C)c2)nc(NCc2ccc(O)c3ncccc23)n1)C(=O)N[Dy] | HSA | 1 |
81,985,679 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | Cc1cc(N)n[nH]1 | COc1cccc(-c2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4cc(C)[nH]n4)n3)on2)c1 | sEH | 1 |
130,139,839 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])[C@H]1CCC[C@@H]1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nc3ccccc3[nH]2)n1 | HSA | 1 |
246,145,916 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2cnc(Cl)c(Cl)c2)n1)N[Dy] | sEH | 1 |
76,773,709 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCc2cncc(F)c2)nc(NC2(C(=O)N[Dy])CCC2)n1 | HSA | 1 |
266,232,386 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCCOc4cccc(C)c4C)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)ccc2[nH]1 | sEH | 1 |
183,241,365 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Cl.Cn1cc(N)ccc1=O | COC(CNc1nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)nc(Nc2ccc(=O)n(C)c2)n1)C1CCOC1 | BRD4 | 1 |
212,017,243 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1nncs1 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2nncs2)n1 | HSA | 1 |
83,237,528 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | CC(CN)Cn1cccn1 | Cc1nccnc1Nc1nc(NCC(C)Cn2cccn2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,847,613 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cl.NCCCOc1cccc(F)c1 | CN(C)c1nc(Cl)c(CNc2nc(NCCCOc3cccc(F)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
258,353,359 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CN1CCN(C(=O)CCN)CC1 | Nc1nc(=O)[nH]cc1Br | CN1CCN(C(=O)CCNc2nc(Nc3nc(=O)[nH]cc3Br)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)CC1 | HSA | 1 |
74,106,564 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCCSC(C)=O)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
97,944,298 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2cccc3[nH]ccc23)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 1 |
276,780,941 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | N#Cc1cc(N)ccc1F | CC(CNc1nc(Nc2ccc(F)c(C#N)c2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
82,220,597 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(C#N)c1C | sEH | 1 |
40,806,259 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccc(Oc2cccnc2)c(F)c1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(NCc2ccc(O)c3ncccc23)n1 | HSA | 1 |
82,201,202 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | NCc1ccc2[nH]ccc2c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc4[nH]ccc4c3)nc(NCc3cc4n(n3)CCCO4)n2)CC1 | sEH | 1 |
82,327,352 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | Nc1cnc(Cl)c(Cl)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCOCC(F)F)nc(Nc3cnc(Cl)c(Cl)c3)n2)CC1 | sEH | 1 |
99,647,404 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCc2cncc(F)c2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | HSA | 1 |
123,870,443 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1c2c(cc3c1CCC3)CCC2 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCCC2CSC2)nc(Nc2c3c(cc4c2CCC4)CCC3)n1 | sEH | 1 |
83,063,402 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1cnc(Cl)cn1 | COc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)cn3)n2)cc1OC | sEH | 1 |
94,197,646 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCc2cncc(F)c2)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)NCc1ccccc1 | HSA | 1 |
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