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 |
|---|---|---|---|---|---|---|
82,938,614 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Cl.NCCCNC(=O)C1CCC1 | CN(CC(F)(F)F)C(=O)CNc1nc(NCCCNC(=O)C2CCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
31,000,853 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1cnc(-c2ccccc2)s1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(NCc3ccc(O)c4ncccc34)n2)cn1 | sEH | 1 |
64,876,219 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCCCN1C(=O)CCC1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCCN4C(=O)CCC4=O)nc(N[C@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
112,390,122 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cl.NCc1cc(C(F)(F)F)co1 | COC(=O)c1cc(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)ccc1F | BRD4 | 1 |
123,980,613 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
55,238,831 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COC(=O)c1ccc(N)cc1OC | COC(=O)c1ccc(Nc2nc(NCCC3CSC3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cc1OC | sEH | 1 |
83,561,333 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCCC4OCCc5ccccc54)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)[C@H](O)C2)[nH]1 | sEH | 1 |
102,532,170 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Cc1n[nH]c(N)c1C | CCOc1cc(Nc2nc(Nc3[nH]nc(C)c3C)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
192,654,235 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | HSA | 1 |
267,114,760 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(Nc2nc(Cl)c(Cl)nc2C(=O)OC)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | HSA | 1 |
82,355,054 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CCC1 | sEH | 1 |
18,195,445 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Cc1cc(C)nc(N)n1 | Cc1cc(C)nc(Nc2nc(NCCC3CSC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)n1 | HSA | 1 |
162,475,542 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCCC3CC(=O)N(C)C3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)cc1 | BRD4 | 1 |
294,654,314 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)n1 | sEH | 1 |
83,539,634 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | COc1ccc(CN)cc1C#N.Cl | COc1ccc(CNc2nc(NCC3(OCCO)CCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1C#N | sEH | 1 |
82,390,184 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Cl.NCC1CCCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCCC3)nc(Nc3ncns3)n2)CC1 | sEH | 1 |
188,202,195 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Nc1ccc(F)cc1Cl | O=C(N[Dy])c1ccc(Nc2nc(NCc3cccc(C(F)(F)F)c3)nc(Nc3ccc(F)cc3Cl)n2)cc1 | BRD4 | 1 |
19,017,391 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc2ccccc2n1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3ccc4ccccc4n3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)o1 | HSA | 1 |
82,866,731 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | NCC1CCC2CC2C1 | CC1(C)CCOC1CCNc1nc(NCC2CCC3CC3C2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
116,891,428 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Cn1cc(C(F)F)c(CN)n1 | CSc1ccc(CNc2nc(NCc3nn(C)cc3C(F)F)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)o1 | HSA | 1 |
163,353,727 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | NCc1ccc(F)nc1 | O=C(O)c1cc(Nc2nc(NCc3ccc(F)nc3)nc(Nc3cncc(F)c3)n2)cc(C(=O)N[Dy])c1 | HSA | 1 |
252,428,004 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCCC(=O)NC2CCCC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
87,884,908 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(CO)CCOC4)nc(N[C@@H](C/C=C/c4ccccc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
51,714,617 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1cncc(F)c1 | Nc1ncnc2[nH]cnc12 | Cc1cc(C)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3ncnc4[nH]cnc34)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
271,185,077 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2cccc3ocnc23)n1)N[Dy] | sEH | 1 |
10,605,530 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cc(-c2ccccc2)[nH]n1 | Cc1cc2cc(CN)ccc2[nH]1 | C=CC[C@H](Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCc2cc(-c3ccccc3)[nH]n2)n1)C(=O)N[Dy] | sEH | 1 |
82,386,251 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(O)cc3Cl)n2)c(C#N)c1C | sEH | 1 |
18,195,536 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCCC3CSC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)n1 | sEH | 1 |
26,667,280 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nccn1-c1ccccc1 | COc1cncc(N)n1 | COC(=O)CC(Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2cncc(OC)n2)n1)C(=O)N[Dy] | HSA | 1 |
129,681,499 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(C)(C)C(=O)N4CCCC4)nc(N[C@H]4CCC[C@@H]4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
114,515,445 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Cl.Cn1cc(N)ccc1=O | CCS(=O)(=O)N1CC(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)C1 | BRD4 | 1 |
21,633,863 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cc1cc2cc(CN)ccc2[nH]1 | CCCCC(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1)C(=O)N[Dy] | sEH | 1 |
81,836,324 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | COc1cc(Br)ccc1N | CCS(=O)(=O)N1CC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Br)cc3OC)n2)C1 | sEH | 1 |
82,520,339 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(C(F)(F)F)n3)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)CC1 | sEH | 1 |
211,295,942 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1nnn[nH]1 | O=C(N[Dy])c1cccc(Nc2nc(Nc3cncc(F)c3)nc(Nc3nnn[nH]3)n2)c1C(=O)O | sEH | 1 |
139,744,078 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cl.Cl.Cn1cncc1CN | COc1cncc(Nc2nc(NCc3cncn3C)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)n1 | HSA | 1 |
54,378,328 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1cccc2cnccc12 | Nc1cc[nH]c(=O)n1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc[nH]c(=O)n3)nc(Nc3cccc4cnccc34)n2)c1C | HSA | 1 |
269,605,555 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCc2cncc(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1)c1c(Cl)cccc1Cl | HSA | 1 |
83,512,532 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Nc1nccc(Cl)n1 | N#Cc1ccnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nccc(Cl)n3)n2)c1 | sEH | 1 |
92,511,316 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(Nc2cccnc2F)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1)NCc1ccccc1 | HSA | 1 |
1,554,620 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC1(c2ccncc2)CC1 | COC(=O)c1cncc(N)c1 | C#CC[C@@H](Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2cncc(C(=O)OC)c2)n1)C(=O)N[Dy] | sEH | 1 |
81,853,535 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n[nH]1 | sEH | 1 |
201,138,742 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | HSA | 1 |
249,162,647 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | N#Cc1cc(N)ccc1F | N#Cc1cc(Nc2nc(NCCC3CSC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)ccc1F | sEH | 1 |
200,961,052 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)CCOCC1 | HSA | 1 |
156,314,842 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nnc(C5CCOC5)[nH]4)nc(Nc4cc(-n5cccn5)ccc4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
82,178,141 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1ncco1 | O=C1CC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncco3)n2)CCN1 | sEH | 1 |
42,602,137 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | CCOC(=O)c1ncccc1N | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOC(=O)c1ncccc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cnc(SC)nc2C(=O)N[Dy])n1 | HSA | 1 |
83,075,174 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | N#Cc1ccc(N)cc1C(F)(F)F | COc1cccc(F)c1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(C#N)c(C(F)(F)F)c2)n1 | sEH | 1 |
17,938,954 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NCc2cncc(F)c2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | HSA | 1 |
82,143,245 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | CC(CN)c1nccs1 | Cc1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)c3nccs3)n2)ccc1[N+](=O)[O-] | sEH | 1 |
82,606,973 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Cl.NCc1cc(Br)no1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(Br)no3)nc(Nc3ccc(Cl)nc3)n2)CC1 | sEH | 1 |
81,800,015 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cc1ccc(CN)c(OC2CCOC2)c1 | CCC(CC)(CNc1nc(NCc2ccc(C)cc2OC2CCOC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)OC | sEH | 1 |
98,710,262 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCc2csc(=O)[nH]2)nc(NCc2nnc3ncccn23)n1 | sEH | 1 |
91,302,438 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
81,932,030 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Cc1conc1CN | COCOCCCNc1nc(NCc2nocc2C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,010,260 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | Cl.NCc1cscc1C(F)(F)F | COC1(CNc2nc(NCc3cscc3C(F)(F)F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCC1 | sEH | 1 |
83,846,477 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cn4nc(Cl)ccc4n3)nc(Nc3ncc(Cl)c(Cl)n3)n2)CC1 | sEH | 1 |
81,970,412 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Cc1ccc(N)c(CO)c1 | COc1ccc(Cl)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(C)cc3CO)n2)c1 | sEH | 1 |
82,083,977 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | NCc1cnc(N2CCOCC2)c(F)c1 | Cc1cc(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ncn1 | sEH | 1 |
82,550,141 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1)Sc1ccccc1 | sEH | 1 |
17,663,184 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(F)ccc(F)c1CN.Cl | CC(C)(C#N)c1ccc(N)cc1 | COc1c(F)ccc(F)c1CNc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
176,740,604 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cc1cc2cc(CN)ccc2[nH]1 | COc1cc(F)c(Cl)cc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | sEH | 1 |
81,829,571 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | NCc1cccs1 | CCON(C)C(=O)CNc1nc(NCc2cccs2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
217,062,385 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Nc1nc(Cl)c(C=O)c(Cl)n1 | COc1cc2c(cc1CNc1nc(Nc3nc(Cl)c(C=O)c(Cl)n3)nc(Nc3cccnc3C(=O)N[Dy])n1)OCO2 | HSA | 1 |
18,661,590 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1ncccc1CN.Cl.Cl | NCC1CC2(CC2)CO1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cccnc2N(C)C)nc(NCC2CC3(CC3)CO2)n1)C(=O)N[Dy] | BRD4 | 1 |
117,072,985 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCc2cncc(F)c2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
270,696,187 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCCNC(=O)C1CCC1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCCCNC(=O)C2CCC2)nc(NCc2cncc(F)c2)n1)N[Dy] | HSA | 1 |
202,430,841 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3ccc(F)cc3C(=O)N[Dy])nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)n[nH]1 | BRD4 | 1 |
22,370,010 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.NCC1OCCc2ccsc21 | Nc1ccc2c(c1)CNC2=O | CCOc1cc(Nc2nc(NCC3OCCc4ccsc43)nc(Nc3ccc4c(c3)CNC4=O)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 1 |
81,745,523 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1ccc(-c2ncc[nH]2)cc1 | CC(C)(C)c1nnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(-c4ncc[nH]4)cc3)n2)s1 | sEH | 1 |
203,497,230 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
11,882,295 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | NCc1ccsc1Br | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3ccsc3Br)nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
82,009,646 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | NCCC(O)C1CCCC1 | COc1ncc(Nc2nc(NCCC(O)C3CCCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
18,151,902 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC/C=C/Br | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NC/C=C/Br)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
35,715,231 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1ccsc1Br | COc1ccc(C[C@H](Nc2nc(NCc3ccsc3Br)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)C(=O)N[Dy])cc1OC | BRD4 | 1 |
8,007,484 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(O)cc(C)c1N | Br.Br.NCC1CCCN1c1cccnn1 | C=CCC[C@@H](Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2c(C)cc(O)cc2C)n1)C(=O)N[Dy] | HSA | 1 |
1,081,744 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | Nc1nnn[nH]1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2nnn[nH]2)nc(Nc2nccs2)n1 | HSA | 1 |
213,535,984 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1cc[nH]n1 | O=C(N[Dy])c1c(F)cccc1Nc1nc(Nc2cc[nH]n2)nc(Nc2nncs2)n1 | HSA | 1 |
82,534,142 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1cc(N)n(C(C)C)n1 | Cc1cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n(C(C)C)n1 | sEH | 1 |
29,529,254 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc(-c2ccc(Cl)cc2)cs1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc(-c3ccc(Cl)cc3)cs2)nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)n1 | sEH | 1 |
114,062,892 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCCC2CSC2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 1 |
249,161,396 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCCC2CSC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | sEH | 1 |
82,284,806 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Cc1ncccc1N | Cc1ncccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CNC(=O)C2)n1 | sEH | 1 |
19,491,732 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2nccnc2c1 | NCc1ccc(F)nc1 | CC(OC(C)(C)C)C(Nc1nc(NCc2ccc(F)nc2)nc(Nc2ccc3nccnc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,522,363 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | Nc1nc[nH]n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(Nc3nc[nH]n3)n2)CC1 | sEH | 1 |
16,685,748 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cc1cc(C)c(CNc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c(=O)[nH]1 | BRD4 | 1 |
81,901,463 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Nc1nc2c(s1)CCCC2 | COC(=O)c1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4c(s3)CCCC4)n2)cn1 | sEH | 1 |
74,272,956 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | NCC1(O)CCSC1 | COC(=O)c1ccc(Nc2nc(NCC3(O)CCSC3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
257,661,589 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.NCC(F)(F)C1CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(F)(F)C4CC4)nc(N[C@H](CC(=O)N[Dy])c4ccc(Cl)cc4)n3)ccc2[nH]1 | HSA | 1 |
83,544,371 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Cn1nccc1CN | Cn1nccc1CNc1nc(NCC23CCCC(CO2)C3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
180,755,393 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2cccc3cnccc23)n1 | sEH | 1 |
98,505,883 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NC(=N)CCCN)nc(N[C@@H](Cc4ccc(F)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
81,779,957 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC(C)(C)c1cc(N)n[nH]1 | CC1(C)NC(=O)N(CCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C(C)(C)C)[nH]n3)n2)C1=O | sEH | 1 |
118,869,753 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Cl.NCCC1CC1 | CCOc1cc(Nc2nc(NCCC3CC3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
192,697,443 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])c1ccc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3ccc4[nH]c(=O)[nH]c4c3)n2)c(O)c1 | BRD4 | 1 |
54,982,223 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCc2cncc(F)c2)nc(Nc2cc(C(=O)N[Dy])ccc2C)n1 | sEH | 1 |
82,704,098 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.NCC(F)(F)CC1CC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC(F)(F)CC3CC3)nc(Nc3cccc4ocnc34)n2)CC1 | sEH | 1 |
83,221,538 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Cc1cnc(Nc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
237,174,167 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1)c1c(Cl)cccc1Cl | sEH | 1 |
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