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 |
|---|---|---|---|---|---|---|
207,130,450 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Cl.NCc1nnc2ncccn12 | CCS(=O)(=O)N1CC(CNc2nc(NCc3nnc4ncccn34)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)C1 | HSA | 1 |
249,482,362 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2nncs2)n1)N[Dy] | HSA | 1 |
232,565,884 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])C1CCCN1c1nc(NCc2cncc(F)c2)nc(NCc2nnc3ncccn23)n1 | HSA | 1 |
82,775,219 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3n[nH]c4cc(F)ccc34)nc(Nc3nccc4cccnc34)n2)CC1 | sEH | 1 |
20,374,634 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | CCC(C)C(Nc1nc(NCCC2CSC2)nc(NCc2nnc3c(=O)[nH]ccn23)n1)C(=O)N[Dy] | sEH | 1 |
83,300,060 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(C#N)c1C | sEH | 1 |
18,512,044 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncncc1Br | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncncc4Br)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
100,992,278 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCCC2CSC2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 1 |
104,363,707 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)s1 | HSA | 1 |
75,028,272 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3ccc([N+](=O)[O-])c(F)c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c(C)c1Cl | BRD4 | 1 |
75,171,513 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2noc3ccc(F)cc23)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
203,414,094 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCC3SCCS3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
82,732,982 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | Nc1cncnc1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cncnc3)nc(Nc3cncnc3)n2)CC1 | sEH | 1 |
82,933,718 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | Nc1nc(F)nc2nc[nH]c12 | CN(C)c1cccnc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(F)nc3nc[nH]c23)n1 | sEH | 1 |
82,709,345 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Nc1ccc(F)cc1Cl | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(F)cc3Cl)nc(Nc3cccnc3F)n2)CC1 | sEH | 1 |
92,040,495 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
124,065,996 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | NCc1cnc(N2CCOCC2)c(F)c1 | O=C1OCc2cc(Nc3nc(NCc4cnc(N5CCOCC5)c(F)c4)nc(N[C@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
116,939,251 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Nc1cc[nH]n1 | Cc1cc(Nc2nc(Nc3cc[nH]n3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)ncc1Cl | HSA | 1 |
35,356,541 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(N[C@@H](Cc3ccc(OC)c(OC)c3)C(=O)N[Dy])n2)c1 | sEH | 1 |
180,085,607 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | N#Cc1c[nH]nc1N | CSSCCNc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2n[nH]cc2C#N)n1 | sEH | 1 |
206,027,804 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ncnc(Cl)c1Cl | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)nc(Nc2ncnc(Cl)c2Cl)n1 | sEH | 1 |
123,370,896 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COc1ncc(N)cn1 | COc1ncc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cn1 | BRD4 | 1 |
82,483,247 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | NCc1cnn(Cc2ccccc2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3CC4CCC3C4)nc(NCc3cnn(Cc4ccccc4)c3)n2)CC1 | sEH | 1 |
291,434,521 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC(=O)NCc2ccncc2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
13,229,743 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Nc1nc2c(Br)cccc2s1 | CN1CCN(Cc2ccc(Nc3nc(Nc4nc5c(Br)cccc5s4)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n3)cc2C(F)(F)F)CC1 | HSA | 1 |
234,958,369 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NC/C=C/Br | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NC/C=C/Br)nc(N2CC(C(=O)N[Dy])C2)n1 | HSA | 1 |
13,616,656 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(=O)NCc1ccncc1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(NCC(=O)NCc3ccncc3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c(Cl)n1 | HSA | 1 |
261,207,567 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Nc1cccc2ncccc12 | NC(=O)C1CCN(c2ncccc2CNc2nc(Nc3cccc4ncccc34)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)CC1 | BRD4 | 1 |
181,985,745 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC(C)(C)CCS(C)(=O)=O)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)ccc1=O | BRD4 | 1 |
227,418,529 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])c1ccc2nc(Nc3nc(NCc4ccc5[nH]ccc5c4)nc(Nc4nc5ccc(Cl)cc5s4)n3)sc2c1 | HSA | 1 |
81,753,902 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4ccccc4c4c3ncn4CC(C)C)n2)n1 | sEH | 1 |
146,886,635 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4ccc(Cn5ccnc5)cc4)nc(Nc4c(Cl)cc(F)cc4C(=O)N[Dy])n3)cn2)CC1 | sEH | 1 |
206,585,542 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)c1 | HSA | 1 |
83,296,688 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | COc1cc(C#N)c(F)cc1N | COc1cc(C#N)c(F)cc1Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
268,758,427 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCC3CC4(CC4)CO3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)o1 | HSA | 1 |
959,529 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1ccc(C)c(CN)n1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2nc(C)ccc2C)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
167,389,771 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cc(F)ccc1Nc1nc(Nc2cc(C(=O)N[Dy])ccc2Cl)nc(Nc2c(C#N)cnc3c(C#N)cnn23)n1 | HSA | 1 |
82,478,354 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3SCCS3)nc(Nc3nc4c(s3)CCCC4)n2)CC1 | sEH | 1 |
25,097,657 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CC(C)(CN)CCC#N | Cc1ccc(F)c(N)c1 | Cc1ccc(F)c(Nc2nc(NCC(C)(C)CCC#N)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)c1 | sEH | 1 |
81,837,266 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | NCc1cc(F)cc(F)c1 | CCS(=O)(=O)N1CC(CNc2nc(NCc3cc(F)cc(F)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
83,534,270 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCC2(O)CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1ccsc1 | sEH | 1 |
273,243,264 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1ccc2cccc(N)c2n1 | Cc1ccc2cccc(Nc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc4cccs4)n3)c2n1 | BRD4 | 1 |
211,181,341 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)cc4CO)nc(Nc4cccc(C(=O)N[Dy])c4C(=O)O)n3)ccc2[nH]1 | HSA | 1 |
104,028,075 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1cccc(OCc2ccccc2)c1 | Cn1cc(Nc2nc(Nc3cccc(OCc4ccccc4)c3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
246,726,275 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1cc2c(s1)CCSC2 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2cncc(F)c2)nc(NCc2cc3c(s2)CCSC3)n1)N[Dy] | sEH | 1 |
49,833,190 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCc4ccc5[nH]ccc5c4)nc(Nc4c(C)cc(Br)cc4C(=O)N[Dy])n3)n2n1 | HSA | 1 |
236,564,625 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CN1CC(CN)CC1=O | Nc1ncnc2[nH]ncc12 | CN1CC(CNc2nc(Nc3ncnc4[nH]ncc34)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)CC1=O | BRD4 | 1 |
44,240,601 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cscc1C(F)(F)F | Cl.Cn1cc(N)ccc1=O | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2cscc2C(F)(F)F)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
234,503,754 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COc1ccc(N)cc1OC | Cl.NCC1CCCC1 | COc1ccc(Nc2nc(NCC3CCCC3)nc(N3CC(C(=O)N[Dy])C3)n2)cc1OC | BRD4 | 1 |
118,622,815 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc5cn[nH]c5c4)nc(N[C@H](Cc4cc(F)cc(F)c4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
83,809,910 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | CC1(CN)CCC2(CC1)OCCO2 | CC1(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cnc(Br)cn3)n2)CCC2(CC1)OCCO2 | sEH | 1 |
121,433,638 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(NCc2cncc(F)c2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | HSA | 1 |
82,606,682 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)nc3)n2)n1 | sEH | 1 |
83,472,281 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4cc(O)ccn4)n3)n2)cc1 | sEH | 1 |
55,393,311 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Nc1ccc2c(c1)CNC2=O | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc(F)nc2)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
192,953,737 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1nnc(N)s1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nnc(C)s2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | HSA | 1 |
30,374,350 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cl.NCc1nnc2ncccn12 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc3c(c2)CNCC3)n1 | HSA | 1 |
251,232,767 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cccc2cnccc12 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cccc3cnccc23)n1)N[Dy] | sEH | 1 |
82,298,387 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cl.NCC1Cc2ccccc2NC1=O | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(NCC3Cc4ccccc4NC3=O)n2)CC1 | sEH | 1 |
83,662,973 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | NCC1(N2CCOCC2)CC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(N4CCOCC4)CC3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
83,460,920 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=c1[nH]c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc4nc[nH]c4c(=O)[nH]3)n2)nc2ccccc12 | sEH | 1 |
72,416,310 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | CCC#CCN | CCC#CCNc1nc(NCc2cnsc2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
73,953,927 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nc2ccccc2s1 | O=C1NCc2cc(Nc3nc(Nc4nc5ccccc5s4)nc(NC(CCc4ccccc4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
73,758,588 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCCC(O)C3CCCC3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc(=O)n(C)c1=O | BRD4 | 1 |
51,969,293 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCCC1CSC1 | Br.NCc1cccc(Br)n1 | Cc1cc(C)c(Nc2nc(NCCC3CSC3)nc(NCc3cccc(Br)n3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
81,940,937 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(NCc3c(F)ccc(F)c3OC)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1C | sEH | 1 |
54,814,256 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(C#N)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)s1 | sEH | 1 |
82,188,329 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | Cl.NCC(F)(F)C(N)=O | NC(=O)C(F)(F)CNc1nc(NCCc2nccn2C(F)F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
248,437,922 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCC(C)(C)CCC#N)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc(Cl)n1 | sEH | 1 |
82,866,197 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Cc1nccn1-c1ncccc1CN | Cc1nccn1-c1ncccc1CNc1nc(NCCC2OCCC2(C)C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,087,166 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(C)cc(=O)oc4c3)n2)on1 | sEH | 1 |
195,506,695 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1ccc2nccnc2c1Br | O=C(N[Dy])c1ccc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3ccc4nccnc4c3Br)n2)cn1 | HSA | 1 |
192,400,847 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)o1 | sEH | 1 |
66,511,417 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(CN)N1CCC1 | Cn1c(N)cc(=O)n(C)c1=O | CC(CNc1nc(Nc2cc(=O)n(C)c(=O)n2C)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1)N1CCC1 | HSA | 1 |
268,672,573 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nc5cc(F)ccc5o4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)ccc2[nH]1 | HSA | 1 |
259,554,751 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COc1ccc(Cl)c(N)c1.Cl | Nc1nc(Cl)c2[nH]cnc2n1 | COc1ccc(Cl)c(Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)c1 | HSA | 1 |
164,968,369 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | NCc1cc(C(F)F)on1 | O=C(CNc1nc(NCc2cc(C(F)F)on2)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1)NCCN1CCOCC1 | HSA | 1 |
248,438,273 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCC(C)(C)CCC#N)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c(Br)n1 | sEH | 1 |
218,570,542 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | NCC1(Cc2ccccc2)CC1 | O=C(N[Dy])c1cc(Nc2nc(NCc3nnc4ncccn34)nc(NCC3(Cc4ccccc4)CC3)n2)ccn1 | HSA | 1 |
36,747,597 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCc1c(F)cccc1N1CCCC1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(Nc3ccc(OC)c(OC)c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
182,900,886 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nc2ccccc2s1 | O=C1NCc2cc(Nc3nc(Nc4ccc(C(=O)N[Dy])c(C(=O)O)c4)nc(Nc4nc5ccccc5s4)n3)ccc21 | BRD4 | 1 |
82,501,964 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(NCc3c(Br)cncc3Br)n2)CC1 | sEH | 1 |
92,978,723 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1cc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)on1 | sEH | 1 |
187,548,816 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | NCC1CS(=O)(=O)c2ccccc21 | CN1CCN(Cc2cccc(Nc3nc(NCC4CS(=O)(=O)c5ccccc54)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)c2)CC1 | BRD4 | 1 |
74,627,487 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | NCc1ccsc1Br | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCC(=O)N2CCCO2)nc(NCc2ccsc2Br)n1 | BRD4 | 1 |
19,480,776 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)COC2=O | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3ccc4c(c3)COC4=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)sc1C | BRD4 | 1 |
73,739,760 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCC2(O)CCSC2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | BRD4 | 1 |
83,398,907 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | NCc1cccs1 | O=C1NC(=O)[C@H](CCCNc2nc(NCc3cccs3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)N1 | sEH | 1 |
91,171,496 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2noc3ccc(F)cc23)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 1 |
82,445,156 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC4(N5CCOCC5)CC4)n3)on2)c1 | sEH | 1 |
47,313,392 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2cncc(F)c2)nc(NCC2CCN(CC(F)F)CC2)n1 | sEH | 1 |
269,964,424 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(Nc2cc(F)c(F)cc2Br)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1)N[Dy] | HSA | 1 |
80,747,017 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | CCOc1ccnc(N)c1 | N#Cc1c[nH]nc1N | CCOc1ccnc(Nc2nc(Nc3n[nH]cc3C#N)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)c1 | HSA | 1 |
17,254,782 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)cc1F | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2ccc(F)cc2F)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,277,534 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | Cl.NCc1nc2ccccc2c(=O)[nH]1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(NCC3CCCC4(CCC4)C3O)n2)CC1 | sEH | 1 |
19,051,179 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)sc1Br | BRD4 | 1 |
69,397,234 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)sc1Br | HSA | 1 |
257,134,371 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC(=O)SCCN.Cl | CC(CN)Sc1ccccc1 | CC(=O)SCCNc1nc(NCC(C)Sc2ccccc2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | BRD4 | 1 |
83,742,011 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc3[nH]ncc3c2)n1)Oc1ccccc1C | sEH | 1 |
122,070,485 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)c(C)o1 | sEH | 1 |
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