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 |
|---|---|---|---|---|---|---|
82,651,934 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cn1cncc1C(CN)N1CCCC1 | Cn1cncc1C(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])cn2)n1)N1CCCC1 | sEH | 1 |
13,100,652 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
64,811,268 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cn1cc(N)ccc1=O | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,014,946 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | COC1CCC(CCNc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
259,459,527 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CNC(=O)c1ccc(N)cc1F | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccc(C(=O)NC)c(F)c3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)nc1C | BRD4 | 1 |
82,960,001 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | CNC(=O)C(O)CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1 | sEH | 1 |
245,071,014 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1)N[Dy] | BRD4 | 1 |
246,633,776 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3cnccc3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)s1 | sEH | 1 |
265,614,867 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Br)cc4)n3)on2)c1 | BRD4 | 1 |
17,314,584 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2ncoc2c1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc3ncoc3c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
81,576,633 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCCS(=O)Cc1ccccc1 | O=C1NCc2cc(Nc3nc(NCCS(=O)Cc4ccccc4)nc(NC4(C(=O)N[Dy])CCc5ccccc54)n3)ccc21 | BRD4 | 1 |
82,296,233 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NCCC3CCCC3(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)sc1C | sEH | 1 |
82,380,014 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(Nc3nc4c(s3)COCC4)n2)CC1 | sEH | 1 |
19,029,382 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1ncc(Cl)nc1Cl | CC(OC(C)(C)C)C(Nc1nc(NCc2cncc(F)c2)nc(Nc2ncc(Cl)nc2Cl)n1)C(=O)N[Dy] | HSA | 1 |
273,324,216 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Br.NCc1cccc(Br)n1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCc2cccc(Br)n2)nc(Nc2ccc3c(c2)CNC3=O)n1)N[Dy] | BRD4 | 1 |
189,685,322 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1cccc(OCc2ccccc2)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cccc(OCc3ccccc3)c2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | sEH | 1 |
200,579,146 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CCOC(=O)c1ncccc1Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | HSA | 1 |
82,128,662 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Nc1ccc(Cl)c(F)c1 | Cc1cnc(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)c(F)c3)n2)s1 | sEH | 1 |
19,540,407 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cnc(Cl)cn1 | NCc1ccsc1 | CC(OC(C)(C)C)C(Nc1nc(NCc2ccsc2)nc(Nc2cnc(Cl)cn2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,075,735 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Nc1ncc(F)cc1[N+](=O)[O-] | COc1cccc(F)c1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1 | sEH | 1 |
129,318,593 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1cc(Cl)nc(Cl)n1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCCC3CSC3)nc(Nc3cc(Cl)nc(Cl)n3)n2)C1 | sEH | 1 |
82,092,656 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | N#Cc1ccc2nc(N)sc2c1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3ccc(C#N)cc3s2)n1 | sEH | 1 |
93,729,902 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCC(C)(C)CCC#N)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c1 | sEH | 1 |
82,001,633 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Nc1nc2ccccc2o1 | COc1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4ccccc4o3)n2)nc1 | sEH | 1 |
275,421,585 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(N)ccc1O | Cc1cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)ccc1O | BRD4 | 1 |
82,763,444 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)nc1Cl | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ncc(Cl)nc3Cl)nc(Nc3n[nH]c4cc(F)ccc34)n2)CC1 | sEH | 1 |
251,853,288 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cl.Cn1cc(N)ccc1=O | COC(=O)c1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)cc1OC | BRD4 | 1 |
60,428,689 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1cn[nH]c1 | Cn1nccc1N | Cc1cccc(Nc2nc(NCc3cn[nH]c3)nc(Nc3ccnn3C)n2)c1C(=O)N[Dy] | HSA | 1 |
86,570,807 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])[C@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2n[nH]c3cc(F)ccc23)n1)C1CCCCC1 | sEH | 1 |
82,938,113 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(C)c1cccnc1CN | CN(CC(F)(F)F)C(=O)CNc1nc(NCc2ncccc2N(C)C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
13,339,500 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cc1cnc(CN)o1.Cl | COc1ccc(Nc2nc(NCc3ncc(C)o3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
167,540,040 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | C=CCOCCN | C=CCOCCNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | BRD4 | 1 |
83,855,492 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3ncc([N+](=O)[O-])cn3)n2)CC1 | sEH | 1 |
20,126,314 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ncc[nH]1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2ncc[nH]2)nc(NC(C(=O)N[Dy])C(C)CC)n1 | HSA | 1 |
35,966,268 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | C=CCOCCCN | CC(CN)Cn1cccn1 | C=CCOCCCNc1nc(NCC(C)Cn2cccn2)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
52,998,412 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(Cl)c(C#N)c4)nc(Nc4c(C)cc(Cl)cc4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
156,599,631 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
41,870,767 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCC=Cc1cccnc1 | NCc1ccc2[nH]ccc2c1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC=Cc3cccnc3)nc(NCc3ccc4[nH]ccc4c3)n2)c1 | HSA | 1 |
82,362,923 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4cc(F)ccc4o3)nc(NCc3cnc4n3CCOC4)n2)CC1 | sEH | 1 |
118,547,756 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
39,006,495 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CN1CCN(c2ccc(N)cc2F)CC1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
4,205,282 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cl.NCC1CCC2(CCC2)CO1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1 | sEH | 1 |
74,625,954 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCC(=O)N2CCCO2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
258,618,832 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cc1ccncc1N | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3cnccc3C)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)n[nH]1 | HSA | 1 |
278,916,164 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | C=C1CCC(CNc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)CC1 | sEH | 1 |
112,971,207 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | NCc1ccsc1Br | O=C(CCNc1nc(NCc2ccsc2Br)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1)NC1CCCC1 | BRD4 | 1 |
82,729,337 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cncc(Cl)n2)n1 | sEH | 1 |
123,783,477 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Cl.Nc1ccc(O)cc1Cl | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(Nc2ccc(O)cc2Cl)nc(Nc2ccc(O)cc2Cl)n1 | BRD4 | 1 |
83,841,683 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Nc1nc(=O)[nH]cc1Br | O=c1nc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(F)cc(F)n3)n2)c(Br)c[nH]1 | sEH | 1 |
275,055,500 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cl.NCc1cnsc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cnsc3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)n1 | sEH | 1 |
264,739,340 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | NCC1CCC(C(F)F)CC1 | C#CCOc1cccc(CNc2nc(NCC3CCC(C(F)F)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | sEH | 1 |
83,655,179 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(Cl)nc(Cl)n3)n2)cc1C | sEH | 1 |
284,973,582 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCCOc4ccc(F)c(F)c4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
83,003,786 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | COC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1)C1CCCOC1 | sEH | 1 |
83,824,718 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | NCC(O)COc1ccccc1Br | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC(O)COc3ccccc3Br)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)CC1 | sEH | 1 |
83,603,201 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1ccc(Cl)nc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3ccc(Cl)nc3Cl)n2)CC1 | sEH | 1 |
19,177,869 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnoc1C1CC1 | NCC1CCN(c2ccncc2)CC1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cnoc2C2CC2)nc(NCC2CCN(c3ccncc3)CC2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,240,055 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3nnn(C)c3C(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)nc1 | sEH | 1 |
82,502,027 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3c(Br)cncc3Br)nc(Nc3cc(C4CC4)[nH]n3)n2)CC1 | sEH | 1 |
67,227,019 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1OCCc2ccccc21 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC4OCCc5ccccc54)nc(N[C@@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
18,842,269 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSSCCN.Cl | Cc1n[nH]c(N)c1C | CSSCCNc1nc(Nc2[nH]nc(C)c2C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | HSA | 1 |
192,673,198 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3ccc(N4CCCC4=O)cc3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)[nH]n1 | HSA | 1 |
65,273,261 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cccc2cnccc12 | Cl.NCc1nnc2ncccn12 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3nnc4ncccn34)nc(Nc3cccc4cnccc34)n2)C(=O)N[Dy])cc1 | sEH | 1 |
83,456,426 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NCc3csc(=O)[nH]3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
74,167,044 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | NCc1ccc(Oc2cccnc2)c(F)c1 | CC1=CCN(CCNc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
31,371,139 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | COc1ccccc1OCCCCN | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCCCOc3ccccc3OC)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)cn1 | HSA | 1 |
82,991,297 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | COC(=O)c1cscc1Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
238,000,615 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCc4ccc(O)c5ncccc45)nc(NCC4(CC(=O)N[Dy])CCCCC4)n3)ccc2n1 | HSA | 1 |
83,128,295 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | NCCC1SCCS1 | Cc1c(CNc2nc(NCCC3SCCS3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)oc2ccc(F)cc12 | sEH | 1 |
214,240,140 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Nc1ccc2c(c1)CNC2=O | N#Cc1c(F)cccc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | BRD4 | 1 |
182,598,562 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cc(Cl)ccn1 | O=C(O)c1cc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(Cl)ccn3)n2)ccc1C(=O)N[Dy] | HSA | 1 |
66,291,640 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)n[nH]1 | HSA | 1 |
126,905,328 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
257,490,489 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cc1cc(N)nn1C | NCc1cc(C(F)F)on1 | Cc1cc(Nc2nc(NCc3cc(C(F)F)on3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)nn1C | BRD4 | 1 |
123,982,215 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(Nc2nc(Cl)c3cn[nH]c3n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
174,429,604 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COc1cc2nc(Cl)nc(N)c2cc1OC | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])nc(Nc2nc(Cl)nc3cc(OC)c(OC)cc23)n1 | HSA | 1 |
124,482,770 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | COc1cnc(CNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cn1 | sEH | 1 |
34,281,578 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1cncc(F)c1 | Nc1cn[nH]c1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(Nc3cn[nH]c3)n2)c1 | sEH | 1 |
81,833,552 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Cn1cncc1C(CN)N1CCCC1 | CCOc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(c3cncn3C)N3CCCC3)n2)ccn1 | sEH | 1 |
231,081,499 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cl.Cl.NCCCN1CCNC(=O)C1 | CCOC(=O)c1ncccc1Nc1nc(NCCCN2CCNC(=O)C2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | HSA | 1 |
55,274,865 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cc1F | BRD4 | 1 |
81,979,877 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Nc1ccc(Cl)nc1Cl | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)nc3Cl)n2)cn1 | sEH | 1 |
256,605,342 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.NCC1Cc2ccccc2C1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(C[C@@H](Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | BRD4 | 1 |
167,195,521 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(NCc2cncc(F)c2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 1 |
116,007,321 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 1 |
122,510,809 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | HSA | 1 |
47,123,659 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3cc(-c4cccc(OC)c4)no3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)n[nH]1 | HSA | 1 |
185,325,535 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cc(N)ncn1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(F)c2)nc(Nc2cc(C)ncn2)n1 | HSA | 1 |
82,374,950 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4ccccc4o3)nc(Nc3ncnc4[nH]ncc34)n2)CC1 | sEH | 1 |
83,856,353 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Nc1nc2ccccc2s1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ncc([N+](=O)[O-])cn3)nc(Nc3nc4ccccc4s3)n2)CC1 | sEH | 1 |
83,528,357 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCC3(CO)CC=CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
192,953,185 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)nc(Nc2cccnc2C(=O)OCC)n1 | HSA | 1 |
82,310,126 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | COC(=O)c1cnc(N)cn1 | COC(=O)c1cnc(Nc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
275,421,804 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCC#Cc1cccnc1 | O=C(C[C@H](Nc1nc(NCC#Cc2cccnc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
82,412,255 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | N#Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)ccc1Cl | sEH | 1 |
229,083,883 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1ccc(Oc2cccnc2)c(F)c1 | COc1cncc(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
247,882,847 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(NCC3CCOCC34CCCC4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)nc2c1CCCC2 | sEH | 1 |
83,870,684 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nccnc2Cl)n1 | sEH | 1 |
83,081,288 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Nc1cc(Cl)c([N+](=O)[O-])cn1 | COc1ccccc1OCCCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1 | sEH | 1 |
190,528,767 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nc2ccc(Cl)cc2o1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3nc4ccc(Cl)cc4o3)n2)c(Cl)c1 | BRD4 | 1 |
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