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 |
|---|---|---|---|---|---|---|
82,714,190 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(Nc3ccnc(Cl)c3)n2)CC1 | sEH | 1 |
9,295,862 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1Cc2ccccc2C1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | C=CC[C@@H](Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1)C(=O)N[Dy] | sEH | 1 |
187,754,214 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | CC1(C)CC(CN)C(C)(C)O1 | Cc1cc(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)ccc1F | BRD4 | 1 |
120,710,580 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(CCN)S(C)=O | CC(CCNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1)S(C)=O | BRD4 | 1 |
67,284,374 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1cccnc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cccnc3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)n1 | sEH | 1 |
246,878,756 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4csc(=O)[nH]4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)ccc2[nH]1 | sEH | 1 |
81,806,189 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Nc1cncnc1 | CCN(CCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cncnc2)n1)S(C)(=O)=O | sEH | 1 |
83,246,957 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
274,332,279 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ccc(N)nc1 | COc1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)nc1 | BRD4 | 1 |
212,564,756 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cn1c(N)cc(=O)n(C)c1=O | CCOC(=O)c1ncccc1Nc1nc(Nc2cccc(F)c2C(=O)N[Dy])nc(Nc2cc(=O)n(C)c(=O)n2C)n1 | sEH | 1 |
272,154,318 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1cocn1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cocn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
81,880,253 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Cc1cc(N)n[nH]1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C)[nH]n2)n1 | sEH | 1 |
82,354,178 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1O | sEH | 1 |
81,895,640 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | N#Cc1cnn(-c2ccccc2)c1N | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3c(C#N)cnn3-c3ccccc3)n2)cc1OC | sEH | 1 |
43,844,622 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Nc1nc2cc(Br)ccn2n1 | COc1ccc(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)cc1OC | BRD4 | 1 |
28,087,509 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cc(Cl)c(O)c(Cl)c1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2cc(C(=O)OC)ccc2C(=O)N[Dy])n1 | BRD4 | 1 |
186,810,830 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3n[nH]c4cc(F)ccc34)n2)cc1[N+](=O)[O-] | sEH | 1 |
82,755,905 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Nc1cc(Br)ccn1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(Br)ccn3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
124,460,910 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cc1ccc(CN)c(OC2CCOC2)c1 | COc1ccc(Nc2nc(NCc3ccc(C)cc3OC3CCOC3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
151,929,526 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)cc1 | HSA | 1 |
50,880,187 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCCC4CSC4)nc(Nc4ccc(C(=O)N[Dy])cc4C)n3)n2n1 | HSA | 1 |
44,336,633 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC(=O)NC1CCCC1 | CC(C)(CN)CCC#N | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCCC(=O)NC2CCCC2)nc(NCC(C)(C)CCC#N)n1)C(=O)N[Dy] | sEH | 1 |
41,149,734 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1nccc(C(=O)N[Dy])c1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2c3c(cc4c2CCC4)CCC3)n1 | BRD4 | 1 |
201,447,934 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Nc1cn[nH]c1 | O=C(N[Dy])c1c(F)ccc(Nc2nc(Nc3cn[nH]c3)nc(Nc3cccc(N4CCCC4)c3)n2)c1F | HSA | 1 |
112,504,445 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | N#Cc1c[nH]nc1N | COc1cncc(Nc2nc(Nc3n[nH]cc3C#N)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)c1 | sEH | 1 |
197,192,534 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1nnn[nH]1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(Nc2nnn[nH]2)nc(Nc2nncs2)n1 | sEH | 1 |
18,366,633 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cl.NCc1cnoc1C1CC1 | CC(C)CC(Nc1nc(NCc2cnoc2C2CC2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
17,541,891 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1cncnc1N | Nc1cc(Cl)c(O)c(Cl)c1 | CCOC(=O)c1cncnc1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
187,907,169 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cl.NCCNC(=O)c1ccn[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(NCc3nc4cnccc4s3)n2)cc1 | BRD4 | 1 |
155,786,974 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2nncs2)n1 | HSA | 1 |
81,941,342 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cc1cc(N)ncc1[N+](=O)[O-] | COc1c(F)ccc(F)c1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C)c([N+](=O)[O-])cn2)n1 | sEH | 1 |
188,157,632 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1ccc(Nc2nc(NCCC3CSC3)nc(Nc3nc4cc(Br)ccn4n3)n2)cc1 | sEH | 1 |
96,364,672 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCc2ccc(O)c3ncccc23)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | HSA | 1 |
21,902,423 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | CCOC(=O)c1ncccc1N | Nc1ccc(-c2cnco2)cc1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(-c3cnco3)cc2)nc(Nc2cc(OCC)c(C(=O)N[Dy])cc2Cl)n1 | sEH | 1 |
82,199,615 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | C=CCSCCN | C=CCSCCNc1nc(NCc2cc3n(n2)CCCO3)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,616,998 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCc3ccccn3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Cl)n1 | sEH | 1 |
82,007,072 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Cn1ccc(N)n1 | COc1nc(Cl)ncc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccn(C)n2)n1 | sEH | 1 |
83,363,612 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCCC3)nc(NCC(O)c3ccncc3)n2)CC1 | sEH | 1 |
104,164,867 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
228,872,409 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cl.NCC(F)(F)C(F)(F)F | CC1CCCC(CNc2nc(NCC(F)(F)C(F)(F)F)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)O1 | BRD4 | 1 |
255,811,416 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COCc1ccccc1CN | COCc1ccccc1CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
93,729,818 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CC(C)(CCC#N)CNc1nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | sEH | 1 |
257,413,815 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COc1ncc(N)cc1C(F)(F)F | Cl.NCc1cc(Br)no1 | COc1ncc(Nc2nc(NCc3cc(Br)no3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1C(F)(F)F | BRD4 | 1 |
83,055,422 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(NCc3ccc(OC)c(C#N)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
248,905,453 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c1C | HSA | 1 |
122,969,349 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ccc3c(c2)CCC3=O)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
61,901,947 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | C=CCOCCN | C=CCOCCNc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | HSA | 1 |
114,150,858 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
83,833,151 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3nc(C4CC4)cs3)n2)CC1 | sEH | 1 |
157,331,068 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | NCc1sncc1Br | Cc1nncn1CCCNc1nc(NCc2sncc2Br)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | HSA | 1 |
248,135,103 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1cc(Cl)c(O)c(Cl)c1 | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)CC1 | BRD4 | 1 |
163,323,250 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1nccc(-c2cccnc2)n1 | O=C(O)c1cc(Nc2nc(Nc3nccc(-c4cccnc4)n3)nc(Nc3cccc4cnccc34)n2)cc(C(=O)N[Dy])c1 | HSA | 1 |
82,701,371 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc3ncccc23)n1 | sEH | 1 |
190,586,233 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1nc[nH]n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cn[nH]c3)nc(Nc3nc[nH]n3)n2)c(Cl)c1 | HSA | 1 |
83,552,789 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1Cl | sEH | 1 |
81,136,510 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3ncc[nH]3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)c1 | HSA | 1 |
83,307,869 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NCc3nc(-c4ccncc4)no3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
19,219,053 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1c(N)cccc1F | Cl.Cn1cc(N)ccc1=O | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cccc(F)c2C#N)n1)C(=O)N[Dy] | BRD4 | 1 |
83,553,626 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | NCCOc1cccnc1 | O=C(CCNc1nc(NCCOc2cccnc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)N1CCN(c2ccccn2)CC1 | sEH | 1 |
83,103,410 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | N#Cc1cc(F)ccc1N | CS(=O)(=O)NC1CCCC1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(F)cc2C#N)n1 | sEH | 1 |
191,562,857 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)n[nH]1 | sEH | 1 |
181,349,917 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)cc1)c1ccco1 | HSA | 1 |
16,445,367 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ccc(O)c(N)c1 | Nc1cc(Cl)c(O)c(Cl)c1 | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
191,316,202 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(=O)[nH]c(=S)[nH]3)n2)c(F)c1 | HSA | 1 |
61,443,618 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | CC(CN)c1nccs1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCC(C)c2nccs2)nc(Nc2ccc(Cl)nc2C)n1 | BRD4 | 1 |
292,634,368 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCc2cnc3n2CCOC3)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
83,305,310 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCc3cnsc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1Cl | sEH | 1 |
120,828,887 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2cccc3cnccc23)nc(Nc2n[nH]c3cc(F)ccc23)n1 | sEH | 1 |
187,401,789 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | CC(CCN)S(C)=O | C=C1CCC(CNc2nc(NCCC(C)S(C)=O)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)CC1 | BRD4 | 1 |
284,414,048 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Nc1cc2cccnc2c2ncccc12 | CC(CNc1nc(Nc2cc3cccnc3c3ncccc23)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | sEH | 1 |
217,339,620 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1ccc(NC(=O)c2ccco2)cc1 | Cn1cc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(Nc3cccnc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
113,855,249 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)n1 | sEH | 1 |
262,581,258 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1ncnc2[nH]ncc12 | CC(=O)SCCNc1nc(Nc2ncnc3[nH]ncc23)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | BRD4 | 1 |
16,375,008 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Cl.Cl.NCc1nc2c(s1)CCC2 | CC(C)(C)OCC(Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
252,517,632 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)N[Dy] | BRD4 | 1 |
202,639,660 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | NCc1ccsc1Br | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2ccsc2Br)nc(Nc2nncs2)n1 | HSA | 1 |
113,795,690 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)cc1)c1ccco1 | sEH | 1 |
74,373,460 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccncc1CN | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | COc1ccncc1CNc1nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
81,820,652 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Cc1nn(C)c2ncc(CN)cc12.Cl | CCOC(=O)c1csc(Nc2nc(NCc3cnc4c(c3)c(C)nn4C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
47,514,558 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | Cl.Cn1cc(N)ccc1=O | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2ncon2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
74,351,754 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | CCN1C(=O)C[C@H](CNc2nc(Nc3ccc(OC)c(OC)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)[C@H]1c1ccncc1 | BRD4 | 1 |
260,550,102 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CNC(=O)c1ccc(N)cc1F | Nc1ncc(-c2ccccc2)s1 | CNC(=O)c1ccc(Nc2nc(Nc3ncc(-c4ccccc4)s3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cc1F | BRD4 | 1 |
203,401,142 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2cc(=O)[nH]c(=S)[nH]2)n1 | sEH | 1 |
221,279,635 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1ccsc1CN | CCOC(=O)c1ncccc1Nc1nc(NCc2sccc2C)nc(Nc2cnccc2C(=O)N[Dy])n1 | HSA | 1 |
41,617,755 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC1CCC(CCN)CC1 | Cl.Cn1cc(N)ccc1=O | COC1CCC(CCNc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)CC1 | BRD4 | 1 |
90,343,597 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4ccsc4)nc(N[C@@H](CCC4CCCCC4)C(=O)N[Dy])n3)c2cc1OC | HSA | 1 |
257,282,913 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CNC(=O)c1ccc(N)cc1F | NCc1ccc(CN2CCCC2=O)cc1 | CNC(=O)c1ccc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1F | BRD4 | 1 |
17,566,539 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)C(=O)C1CCC(CN)O1.Cl | Cl.Cn1cc(N)ccc1=O | CC(C)CC(Nc1nc(NCC2CCC(C(=O)N(C)C)O2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
96,108,694 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | COc1cc(C#N)c(F)cc1Nc1nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | HSA | 1 |
252,981,032 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | Cc1cc2cc(CN)ccc2[nH]1 | COC[C@H](CNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1)OC | sEH | 1 |
81,711,779 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | C#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)cc1 | sEH | 1 |
82,586,672 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc4ccccc4n3)nc(Nc3ccc(-c4ccccc4)cn3)n2)CC1 | sEH | 1 |
10,334,964 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(CN)c(Br)n1 | Cc1cscc1CN | C=CC[C@H](Nc1nc(NCc2cscc2C)nc(NCc2cn(C)nc2Br)n1)C(=O)N[Dy] | BRD4 | 1 |
289,532,740 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2cc3c(s2)CCSC3)nc(NCc2ccccc2N2CCOCC2)n1 | HSA | 1 |
258,084,642 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1ccc2ncccc2c1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(C[C@@H](Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2ccc3ncccc3c2)n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 1 |
168,543,566 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc(F)c(Cl)c1F | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCCC3CSC3)nc(Nc3ccc(F)c(Cl)c3F)n2)c1 | sEH | 1 |
18,771,930 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(N)ccn1 | Nc1ccc2c(c1)CCC2=O | COc1cc(Nc2nc(Nc3ccc4c(c3)CCC4=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccn1 | BRD4 | 1 |
208,016,734 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4nc5c(s4)CCC5)nc(Nc4cn[nH]c4)n3)c2O)c1 | HSA | 1 |
244,459,958 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1cnc(Cl)cc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 1 |
284,664,283 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | Nc1nc2cc(Br)ccn2n1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cc1 | HSA | 1 |
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