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 |
|---|---|---|---|---|---|---|
183,563,559 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(F)(F)F)c2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
105,115,974 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1ccsc1 | Cn1cc(Nc2nc(NCc3ccsc3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
78,650,527 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Cl.Cl.NCc1cncc(F)c1 | COC(C)(CNc1nc(NCc2cncc(F)c2)nc(NC2(C(=O)N[Dy])CCCCC2)n1)C1CC1 | HSA | 1 |
82,141,583 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Nc1ccc(N2CCOCC2)cn1 | Cc1nc(Cl)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(N3CCOCC3)cn2)n1 | sEH | 1 |
164,072,821 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CCON(C)C(=O)CN.Cl | CCON(C)C(=O)CNc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | HSA | 1 |
83,194,064 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1n[nH]c2cc(Cl)ccc12 | Cc1ccc(O)c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)n1 | sEH | 1 |
129,061,835 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccsc1Br | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCc3cncc(F)c3)nc(NCc3ccsc3Br)n2)C1 | sEH | 1 |
124,422,771 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | NCc1ccc(F)nc1 | COCc1ccccc1CNc1nc(NCc2ccc(F)nc2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
81,949,955 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COc1cc(CNc2nc(NCC(=O)NCCN3CCOCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(Br)cn1 | sEH | 1 |
126,278,030 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1ccc2ncccc2c1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2ccc3ncccc3c2)nc(Nc2cccc3cnccc23)n1 | sEH | 1 |
83,821,907 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)cnc1Br | sEH | 1 |
137,070,645 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(Nc2nc(F)nc3nc[nH]c23)n1 | BRD4 | 1 |
11,402,803 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccc(C(=O)N2CCCC2)cc1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(NCc3cncc(F)c3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
60,036,529 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CCOC(=O)c1ncccc1N | Nc1cnc(Cl)nc1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2cccc(C)c2C(=O)N[Dy])n1 | HSA | 1 |
248,083,248 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCCN2CC3CCC2C3)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
14,031,607 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNCC2 | Cl.Cl.NCC=Cc1cccnc1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc3c(c2)CNCC3)n1)C(=O)N[Dy] | HSA | 1 |
82,809,098 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | NCC1CC2(CC2)CO1 | C=CCNC(=O)CNc1nc(NCC2CC3(CC3)CO2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
218,301,480 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cl.NCCC1CC1 | Cc1cccc(OCCCNc2nc(NCCC3CC3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c1C | BRD4 | 1 |
85,930,143 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | BRD4 | 1 |
265,504,742 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc(F)c(Cl)c1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCCC2CSC2)nc(Nc2ccc(F)c(Cl)c2)n1)N[Dy] | sEH | 1 |
257,552,664 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cc1ncccc1N | CC1(C)CC(CN)C(C)(C)O1 | Cc1ncccc1Nc1nc(NCC2CC(C)(C)OC2(C)C)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | BRD4 | 1 |
84,357,409 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Nc1cncc(F)c1 | O=C(CCNc1nc(NCc2cccc(C(=O)N[Dy])c2)nc(Nc2cncc(F)c2)n1)Nc1ccncc1 | HSA | 1 |
82,921,859 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCc3cc4c(cc3OCC)CC(C)O4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc1C | sEH | 1 |
254,355,074 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccsc1Br | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCc2cncc(F)c2)nc(NCc2ccsc2Br)n1)N[Dy] | sEH | 1 |
82,349,474 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cn1cc(CNc2nc(NCc3cc(F)c(Cl)cc3F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(=O)[nH]c1=O | sEH | 1 |
3,777,980 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1cnc(N)s1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2cncc(F)c2)nc(Nc2ncc(C)s2)n1 | sEH | 1 |
34,427,605 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1cnc2n1CCOC2 | Cl.NCc1ccc[nH]c1=O | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc[nH]c3=O)nc(NCc3cnc4n3CCOC4)n2)c1 | HSA | 1 |
17,688,819 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(CN)c(C)c1OC | Cl.Cl.NCc1ccncc1C(F)(F)F | COc1ccc(CNc2nc(NCc3ccncc3C(F)(F)F)nc(NC(CC(C)C)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
82,517,411 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCc3cccc(C(F)(F)F)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
82,067,588 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | Cl.Cl.NCc1ccc2ccccc2n1 | Cc1cc(F)cc(Nc2nc(NCc3ccc4ccccc4n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
28,493,145 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cc1nnc(N)o1 | CNC(=O)c1ccc(Nc2nc(Nc3nnc(C)o3)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)cc1F | BRD4 | 1 |
21,206,440 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1ccsc1N | CCCCC(Nc1nc(NCc2cncc(F)c2)nc(Nc2sccc2C(=O)OC)n1)C(=O)N[Dy] | HSA | 1 |
83,034,350 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(F)c(C#N)cc3OC)n2)o1 | sEH | 1 |
231,360,938 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C)c(Br)c2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | sEH | 1 |
70,649,650 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CC(CN)c1nccs1 | CC(CNc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1)c1nccs1 | HSA | 1 |
1,603,894 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1nc(-c2ccncc2)no1 | COc1cncc(N)n1 | C#CC[C@@H](Nc1nc(NCc2nc(-c3ccncc3)no2)nc(Nc2cncc(OC)n2)n1)C(=O)N[Dy] | HSA | 1 |
46,660,847 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1cncnc1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cncnc2)n1 | sEH | 1 |
17,169,924 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1OC(F)F | Br.NCc1cccc(Br)n1 | CC(C)(C)OCC(Nc1nc(NCc2cccc(Br)n2)nc(NCc2cccnc2OC(F)F)n1)C(=O)N[Dy] | BRD4 | 1 |
18,860,126 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C#N)c(N)s1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1cc(C#N)c(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)s1 | sEH | 1 |
16,873,818 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1nnc(CN)c1C(F)F | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCc3nnn(C)c3C(F)F)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
187,887,518 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)ccc1F | sEH | 1 |
152,309,118 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | BRD4 | 1 |
177,778,708 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCc1cn2cc(Cl)ccc2n1 | COC(=O)c1cncc(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
82,619,657 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1ccc(-c2cnco2)cc1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(-c4cnco4)cc3)nc(Nc3ccc(F)cc3Cl)n2)CC1 | sEH | 1 |
82,885,229 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | NCc1ccc(NC(=O)c2ccco2)cc1 | CCC#CCNc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
244,090,640 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC(CNc1nc(NCc2ccc(O)c3ncccc23)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1)OC(C)(C)C | sEH | 1 |
18,793,600 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(O)c(N)c1 | Cc1nnc(N)o1 | COc1ccc(O)c(Nc2nc(Nc3nnc(C)o3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c1 | HSA | 1 |
165,466,560 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)c1 | BRD4 | 1 |
65,427,026 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1cnc(Cl)nc1 | CC(CNc1nc(Nc2cnc(Cl)nc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
121,772,041 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(Br)ccn4)nc(N[C@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
36,606,721 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1cnc2n1CCOC2 | Cc1n[nH]c(N)c1C | COc1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3[nH]nc(C)c3C)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
82,385,660 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4ccc(O)cc4Cl)n3)sc2C1 | sEH | 1 |
108,354,873 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCc4cccc(-n5ccnn5)c4)nc(N[C@@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
72,082,362 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | NCC1CCC(F)(F)CC1 | COC(=O)c1cc(O)cc(Nc2nc(NCC3CCC(F)(F)CC3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
81,853,673 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
226,789,803 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cl.Cl.NCc1nc2c(s1)CCC2 | COC(=O)c1cc(Nc2nc(NCc3nc4c(s3)CCC4)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)ccc1F | BRD4 | 1 |
74,837,423 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)n[nH]1 | sEH | 1 |
74,583,007 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
83,561,903 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCCC3OCCc4ccccc43)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1C(F)(F)F | sEH | 1 |
177,396,913 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 1 |
191,744,896 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(Nc3nncs3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)cc1 | HSA | 1 |
19,419,624 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)nc1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | CC(OC(C)(C)C)C(Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2ccc(Cl)nc2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,007,821 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(NCC(F)(F)C2(OC)CCOCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
164,838,254 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1c(Br)cncc1CNc1nc(NCc2nccn2-c2ccccc2)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1 | sEH | 1 |
287,250,694 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(Nc3ncncc3C#N)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)n1 | HSA | 1 |
207,879,580 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)nc(Nc3cc4cccnc4c4ncccc34)n2)[nH]1 | HSA | 1 |
82,242,002 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCC(=O)NC2(C#N)CC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
16,707,435 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | NCc1ccon1 | Cc1cc(Nc2nc(NCc3ccon3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
82,219,094 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnsc3)nc(NCc3cnc(-c4ccccc4)s3)n2)CC1 | sEH | 1 |
100,312,592 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | CC(CN)c1c(Cl)cccc1Cl | CC1CN(S(=O)(=O)CCNc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)CC(C)O1 | sEH | 1 |
202,758,311 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cn1ncc(C#N)c1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(I)cc2C(=O)N[Dy])nc(Nc2c(C#N)cnn2C)n1 | sEH | 1 |
218,021,154 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | CCOc1cc(N)ccn1 | CCOc1cc(Nc2nc(Nc3ccnc(OCC)c3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)ccn1 | BRD4 | 1 |
121,777,380 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)sn1 | BRD4 | 1 |
43,712,383 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)C(=O)C1CCC(CN)O1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4CCC(C(=O)N(C)C)O4)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc4ccccc4)n3)ccc2[nH]1 | HSA | 1 |
148,620,493 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCc2cncn2C)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | HSA | 1 |
48,433,219 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Cc1cc(Br)c(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
180,721,740 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | CC(C)NC(=O)NCCN.Cl.Cl | CC(C)NC(=O)NCCNc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1 | BRD4 | 1 |
47,910,077 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ncc([N+](=O)[O-])s2)n1 | sEH | 1 |
82,780,934 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Nc1nccnc1Cl | O=C(N[Dy])C1CCC(CNc2nc(Nc3ncccc3F)nc(Nc3nccnc3Cl)n2)CC1 | sEH | 1 |
83,557,601 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | NCC1CCC2CC2C1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC(O)C3CCCC3)nc(NCC3CCC4CC4C3)n2)CC1 | sEH | 1 |
192,058,768 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | HSA | 1 |
16,895,142 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1(F)CCOC1 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(C)(C)OCC(Nc1nc(NCC2(F)CCOC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
96,028,597 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Cn1cc(N)cn1 | CN1CCN(c2ccc(Nc3nc(Nc4cnn(C)c4)nc(N[C@@H](Cc4ccc(Cl)cc4Cl)C(=O)N[Dy])n3)cc2F)CC1 | HSA | 1 |
187,925,100 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1cnc(Cl)cc1Cl | Cn1nnc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cnc(Cl)cc3Cl)n2)c1C(F)F | BRD4 | 1 |
261,092,221 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | N#Cc1ccccc1N | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccccc2C#N)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | HSA | 1 |
20,023,809 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccnc(Cl)c1N | Nc1cc(Cl)c(O)c(Cl)c1 | CCC(C)C(Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2c(C)ccnc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
207,148,980 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Cn1nnc(N)n1 | CN1CC(CCNc2nc(Nc3nnn(C)n3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)CC1=O | BRD4 | 1 |
19,285,619 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | NCCC1CSC1 | CC(OC(C)(C)C)C(Nc1nc(NCCC2CSC2)nc(NCCC2CSC2)n1)C(=O)N[Dy] | sEH | 1 |
74,643,803 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c(C)c1Cl | sEH | 1 |
152,084,158 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
83,200,139 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Nc1ccc(N2CCOCC2=O)cc1 | Cc1cccc(OCCCNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)c1C | sEH | 1 |
83,021,033 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | CC(CN)OC(C)(C)C.Cl | COCc1ccc(Nc2nc(NCC(C)OC(C)(C)C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
25,097,345 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CC(C)(CN)CCC#N | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCC(C)(C)CCC#N)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)CC1 | sEH | 1 |
19,200,339 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
257,511,697 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cc1ccc(O)c(CN)n1.Cl.Cl | N#Cc1cnn(-c2ccccc2)c1N | Cc1ccc(O)c(CNc2nc(Nc3c(C#N)cnn3-c3ccccc3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)n1 | HSA | 1 |
19,545,576 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cncnc1 | Cl.Cn1cc(N)ccc1=O | CC(OC(C)(C)C)C(Nc1nc(Nc2cncnc2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
207,509,993 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCc2cncc(F)c2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | sEH | 1 |
82,364,243 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3cnoc3C3CC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
191,380,546 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cl.NCc1nnc2ncccn12 | N#Cc1ncc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)cc1C(F)(F)F | HSA | 1 |
260,427,516 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1nc2nc[nH]c2c(=O)[nH]1 | CC(C)Cn1cnc2c(Nc3nc(Nc4nc5nc[nH]c5c(=O)[nH]4)nc(N[C@H](CC(=O)N[Dy])c4cccs4)n3)nc3ccccc3c21 | BRD4 | 1 |
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