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 |
|---|---|---|---|---|---|---|
80,681,982 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | CC(CCN)S(C)=O | CC(CCNc1nc(NCC(C)(F)F)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1)S(C)=O | BRD4 | 1 |
187,826,682 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccc([N+](=O)[O-])c(C)n2)n1 | BRD4 | 1 |
18,885,957 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | Nc1cc[nH]c(=O)c1 | Cc1cc(Nc2nc(Nc3cc[nH]c(=O)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccc1O | BRD4 | 1 |
284,696,832 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Nc1ccc2c(c1)CNC2=O | Cc1cc(C)c(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c(=O)[nH]1 | BRD4 | 1 |
15,760,127 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)c1 | sEH | 1 |
278,203,528 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1ccc(Cl)c(N)c1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3cc(C)ccc3Cl)n2)cc1CN1CCOCC1 | HSA | 1 |
184,778,449 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ncco1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ncco3)n2)cc1Cl | HSA | 1 |
42,413,419 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cn[nH]c1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(Nc3cn[nH]c3)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)cc1C | HSA | 1 |
199,111,461 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3cccnc3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
82,152,356 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Nc1nccc(-c2cccnc2)n1 | Cc1nccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nccc(-c3cccnc3)n2)n1 | sEH | 1 |
82,423,574 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | COc1cnc(CN)cn1.Cl.Cl | COc1cnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C#N)ccn3)n2)cn1 | sEH | 1 |
191,675,377 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cn[nH]c2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | HSA | 1 |
83,556,833 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCCC(O)C3CCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
83,375,816 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3Cc4ccccc4C3)nc(Nc3cnc(Cl)cc3Cl)n2)CC1 | sEH | 1 |
82,438,781 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | COC(CN)C1CCCOC1 | COC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(CO)CC3C=CC2C3)n1)C1CCCOC1 | sEH | 1 |
268,885,326 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc(CC2COC(=O)N2)cc1 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
106,333,843 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2csc(=O)[nH]2)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | HSA | 1 |
47,316,678 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Nc1ccc2c(c1)CNC2=O | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCC2CCNC(=O)C2)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
252,321,193 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCc3cnc4n3CCOC4)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)c(C)o1 | HSA | 1 |
17,739,810 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
213,407,067 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc4c(c3)CCCC4=O)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)s1 | BRD4 | 1 |
87,827,182 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2cc(O)ccn2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
18,087,543 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnoc1C1CC1 | COC1(C(F)(F)CN)CCOCC1.Cl | COC1(C(F)(F)CNc2nc(NCc3cnoc3C3CC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)CCOCC1 | BRD4 | 1 |
78,861,598 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1cc2cccnc2c2ncccc12 | Cc1ccncc1Nc1nc(Nc2cc3cccnc3c3ncccc23)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | HSA | 1 |
24,815,819 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cc(C(F)(F)F)cnc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCc1cccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)c1C(=O)N[Dy] | sEH | 1 |
274,221,209 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | NCCC1CSC1 | Cc1cccc(OCCCN)c1C.Cl | Cc1cccc(OCCCNc2nc(NCCC3CSC3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)c1C | sEH | 1 |
60,931,381 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccncc1Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccncc2Cl)nc(Nc2cccc(C)c2C(=O)N[Dy])n1 | HSA | 1 |
505,228 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | CCOC(=O)c1c(C)csc1N | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccncc2C(F)(F)F)nc(Nc2scc(C)c2C(=O)OCC)n1 | HSA | 1 |
82,590,353 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(-c4ncc[nH]4)cc3)n2)CCC1 | sEH | 1 |
255,787,911 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cc(Cl)c(O)c(Cl)c1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
113,062,524 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)ccc1F | BRD4 | 1 |
251,454,414 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
188,106,381 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | NCc1ccc(CN2CCCC2=O)cc1 | N#Cc1cccnc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
93,130,374 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
96,165,642 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | NCc1cn2cccc(F)c2n1 | COc1nc(Br)ccc1Nc1nc(NCc2cn3cccc(F)c3n2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | BRD4 | 1 |
13,247,724 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)cc(O)c1 | Cl.Cl.NCC(O)c1ccncc1 | COC(=O)c1cc(O)cc(Nc2nc(NCC(O)c3ccncc3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
124,967,617 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCCc1cc(=O)[nH][nH]1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCCCc4cc(=O)[nH][nH]4)nc(N[C@H](Cc4ccc(I)cc4)C(=O)N[Dy])n3)cn2)CC1 | HSA | 1 |
254,956,239 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(=O)SCCN.Cl | CC1Cc2cc(CN)ccc2O1 | CC(=O)SCCNc1nc(NCc2ccc3c(c2)CC(C)O3)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
64,514,736 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1c(N)cccc1F | CC(C)NC(=O)NCCN.Cl.Cl | COc1c(F)cccc1Nc1nc(NCCNC(=O)NC(C)C)nc(N[C@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,650,113 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Nc1cc(F)cc(F)c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(F)cc(F)c3)nc(Nc3ccc([N+](=O)[O-])c(F)c3)n2)CC1 | sEH | 1 |
116,155,515 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(Nc4ccc(O)cc4Cl)nc(N[C@H](CC4CCCC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
218,566,869 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c1 | BRD4 | 1 |
81,749,747 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CC(C)(CCC#N)CNc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
139,313,165 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc3c(c2)CCC3=O)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | sEH | 1 |
81,826,256 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | COC(=O)c1nc(N)sc1Br | CCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(C(=O)OC)c(Br)s2)n1 | sEH | 1 |
82,098,944 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | Nc1nc2ccccc2s1 | Cc1ccc(F)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4ccccc4s3)n2)c1 | sEH | 1 |
17,689,530 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)c(C)c1OC | NCc1cnc(-c2ccccc2)s1 | COc1ccc(CNc2nc(NCc3cnc(-c4ccccc4)s3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
261,150,384 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | NCCC1SCCS1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(C[C@@H](Nc1nc(NCCC2SCCS2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)c1cccs1)N[Dy] | BRD4 | 1 |
83,086,232 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Cl.NC1CCC(=O)CC1 | COc1cnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(NC3CCC(=O)CC3)n2)cn1 | sEH | 1 |
128,188,699 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NC4COC4)nc(N[C@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
285,228,927 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(C)nc(N)n1 | Cc1cc(C)nc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)n1 | BRD4 | 1 |
207,498,416 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1)NCc1ccccc1 | sEH | 1 |
139,213,519 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)nc(Nc2cn3nc(Cl)ccc3n2)n1 | HSA | 1 |
202,063,823 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2nc3c(s2)CCCC3)n1 | sEH | 1 |
200,722,269 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | COc1ccc(CNc2nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c(C)c1OC | BRD4 | 1 |
258,084,020 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1ccc2cnccc2c1 | Nc1cc[nH]n1 | O=C(C[C@@H](Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2cc[nH]n2)n1)c1ccc(Cl)cc1)N[Dy] | sEH | 1 |
260,791,264 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cc1cccnc1NC(=O)CCN.Cl.Cl | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCCC(=O)Nc2ncccc2C)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | HSA | 1 |
123,163,782 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cl.Cn1cc(N)ccc1=O | CC(CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1)S(N)(=O)=O | BRD4 | 1 |
272,153,034 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Br.NCc1cccc(Br)n1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cccc(Br)n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
18,657,129 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)C1(CN)CCSC1 | Nc1ccc2c(c1)CNC2=O | CC(OC(C)(C)C)C(Nc1nc(NCC2(N(C)C)CCSC2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
21,573,960 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC1=CCN(CCN)CC1.Cl.Cl | CCCCC(Nc1nc(NCCN2CC=C(C)CC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
62,668,022 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Cn1cc(C[C@@H](Nc2nc(NCC3CCC4(CCC4)CO3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)C(=O)N[Dy])c2ccccc21 | sEH | 1 |
218,405,624 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCc2cncc(F)c2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | sEH | 1 |
123,783,699 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(Nc3ccc(O)cc3Cl)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1)c1ccco1 | BRD4 | 1 |
218,854,854 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3ccc4c(c3)CNC4=O)n2)nc1C(C)C | BRD4 | 1 |
68,961,756 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CSSCCN.Cl | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | CSSCCNc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | BRD4 | 1 |
138,830,360 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)c1 | sEH | 1 |
288,978,589 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.Cl.NCc1cncc(F)c1 | COc1ccc(Nc2nc(NCc3cncc(F)c3)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)cc1OC | HSA | 1 |
15,903,062 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)c1 | sEH | 1 |
168,770,201 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2cccc3cnccc23)n1 | sEH | 1 |
181,504,102 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
82,619,204 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])C1CCC(CNc2nc(NCC3OCCc4ccsc43)nc(Nc3ccc(F)cc3Cl)n2)CC1 | sEH | 1 |
192,514,234 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1ccc(Nc2nc(NCCC3CCOC3)nc(Nc3nc4cccc(Br)n4n3)n2)c(O)c1 | HSA | 1 |
82,155,977 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | NCCc1ccncc1F | Cc1nnc(Nc2nc(NCCc3ccncc3F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
82,248,599 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cc1ncc(N)cc1Br | Cc1ncc(Nc2nc(NCC(=O)N3CCCO3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1Br | sEH | 1 |
248,976,662 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCC2Cc3ccccc3C2)nc(NCC23CC4CC(CC(C4)C2)C3)n1)N[Dy] | sEH | 1 |
115,744,143 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1cc(=O)[nH]c(=S)[nH]1 | COc1ccc(Nc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
83,475,938 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Cl.NCCCNC(=O)C1CCC1 | O=C(NCCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1)C1CCC1 | sEH | 1 |
27,106,290 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)COC2=O | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc3c(c2)COC3=O)nc(NC(CC(=O)OC)C(=O)N[Dy])n1 | BRD4 | 1 |
151,546,507 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | C=CCOCCCN | C=CCOCCCNc1nc(Nc2cccnc2C(=O)OCC)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | HSA | 1 |
258,224,535 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CC(=O)SCCN.Cl | NCc1cc(F)cc(F)c1 | CC(=O)SCCNc1nc(NCc2cc(F)cc(F)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 1 |
39,092,334 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Nc1nnn[nH]1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2nnn[nH]2)n1 | BRD4 | 1 |
22,802,944 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1cn[nH]c1 | NCCc1nccc(C2CC2)n1 | CCOc1cc(Nc2nc(NCCc3nccc(C4CC4)n3)nc(Nc3cn[nH]c3)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 1 |
54,038,998 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.NCc1cnc2n1CCOC2 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)s1 | HSA | 1 |
284,982,711 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCn3cnc4sccc4c3=O)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
256,790,555 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NCCC1CSC1 | Nc1c2c(cc3c1CCC3)CCC2 | O=C(C[C@@H](Nc1nc(NCCC2CSC2)nc(Nc2c3c(cc4c2CCC4)CCC3)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | sEH | 1 |
187,813,551 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Cl.NCc1cc(Br)no1 | Cc1cnc(Cl)cc1Nc1nc(NCc2cc(Br)no2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
48,838,429 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | HSA | 1 |
191,943,910 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)c1 | HSA | 1 |
13,490,143 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccncc1N | NCc1ccon1 | Cc1ccncc1Nc1nc(NCc2ccon2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 1 |
82,629,425 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Nc1cccc(F)n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(Nc3cccc(F)n3)n2)CC1 | sEH | 1 |
83,204,441 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCc3c(C)nn(-c4ccccc4C)c3C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
61,032,018 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | CC1CCc2nc(CN)sc2C1 | CC(=O)SCCNc1nc(NCc2nc3c(s2)CC(C)CC3)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | BRD4 | 1 |
265,144,848 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2nc(-c3ccccc3C)cs2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 1 |
267,573,205 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.Cn1nnc(CN)c1C(F)F | Cn1nnc(CNc2nc(NCc3cnc4n3CCOC4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1C(F)F | HSA | 1 |
240,585,346 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(CNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1)N[Dy] | HSA | 1 |
90,460,598 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.Cl.NCc1ccncc1C(F)(F)F | CC(C)(CCC#N)CNc1nc(NCc2ccncc2C(F)(F)F)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | sEH | 1 |
267,555,317 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 1 |
83,010,674 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | Nc1ccc(-c2cnco2)cc1 | COC1(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(-c4cnco4)cc3)n2)CCC1 | sEH | 1 |
227,844,130 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | CN(Cc1ccco1)Cc1ccccc1CN | Cl.NCCC(=O)NCc1ccccc1 | CN(Cc1ccco1)Cc1ccccc1CNc1nc(NCCC(=O)NCc2ccccc2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | HSA | 1 |
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