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 |
|---|---|---|---|---|---|---|
83,402,723 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCCN2CCCS2(=O)=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)Oc1ccccc1C | sEH | 1 |
135,612,484 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1cncnc1 | O=C(N[Dy])c1cccc(Br)c1Nc1nc(NCc2nccn2-c2ccccc2)nc(Nc2cncnc2)n1 | HSA | 1 |
82,007,651 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | Nc1ccc2c(c1)C(=O)CCC2 | COc1nc(Cl)ncc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3c(c2)C(=O)CCC3)n1 | sEH | 1 |
90,095,210 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NC/C=C/Br | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NC/C=C/Br)nc(NCCC2CSC2)n1 | sEH | 1 |
93,477,535 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCc1ccc(F)nc1 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2ccc(F)nc2)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
260,079,074 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | NCCc1coc2ccccc12 | NCC1CCC(C(F)F)CC1 | O=C(C[C@@H](Nc1nc(NCCc2coc3ccccc23)nc(NCC2CCC(C(F)F)CC2)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | sEH | 1 |
17,930,097 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(NCc4ccc[n+]([O-])c4)nc(NC(CC(C)C)C(=O)N[Dy])n3)CC(=O)N2C)cnn1C | BRD4 | 1 |
18,401,727 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2ncccc2c1 | Nc1n[nH]c2c(F)c(F)ccc12 | CC(C)CC(Nc1nc(Nc2ccc3ncccc3c2)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1)C(=O)N[Dy] | BRD4 | 1 |
203,153,246 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1 | sEH | 1 |
82,764,830 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncc(F)cn3)n2)C1=O | sEH | 1 |
83,517,548 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(NC3=NC(=O)CS3)n2)cnc1Br | sEH | 1 |
26,014,920 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc2c(c1)CNCC2 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
17,658,348 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCc1ccccc1CN | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCc2ccccc2COC)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
83,736,158 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])c(F)c2)n1 | sEH | 1 |
82,729,856 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cncc(Cl)n2)n1 | sEH | 1 |
11,771,424 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | CC(=O)c1ccc(C[C@H](Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
121,801,377 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1ncccc1N | Cc1ncccc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
64,703,813 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cnc(Cl)nc1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4nc(Cl)ncc4C)nc(N[C@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
82,562,729 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)ccc3F)n2)ccc1=O | sEH | 1 |
81,896,450 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1nccnc1Br | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccnc3Br)n2)cc1OC | sEH | 1 |
82,211,723 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | Nc1nc(Br)cn2ccnc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccncc3C(F)(F)F)nc(Nc3nc(Br)cn4ccnc34)n2)CC1 | sEH | 1 |
82,567,202 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Nc1ccc2c(c1)C(=O)CCC2 | O=C1CCCc2ccc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4cc(Cl)cnc4Cl)n3)cc21 | sEH | 1 |
275,453,034 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccc(F)c(Cl)c1F | NCC1CCC(F)(F)CC1 | O=C(C[C@H](Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2ccc(F)c(Cl)c2F)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
146,809,613 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cccnc3)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)n1 | sEH | 1 |
82,021,841 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(S(C)(=O)=O)c3)n2)nc1 | sEH | 1 |
123,434,177 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1c(Br)cncc1CNc1nc(NCc2nccn2-c2ccccc2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
190,927,824 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1cc[nH]n1 | COc1ccc(Nc2nc(Nc3cc[nH]n3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)cc1OC | BRD4 | 1 |
82,709,735 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccnc2[N+](=O)[O-])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
82,007,351 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | NCc1cccc(C(F)(F)F)n1 | COc1nc(Cl)ncc1Nc1nc(NCc2cccc(C(F)(F)F)n2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
265,210,051 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1nccn1-c1ncccc1CN | Cc1nccn1-c1ncccc1CNc1nc(NCC=Cc2cccnc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 1 |
228,975,261 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cc1cscc1CN | COC(=O)c1ccc(Nc2nc(NCc3cscc3C)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
99,180,065 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1ccc(F)c([N+](=O)[O-])c1 | CC(C)(CCC#N)CNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | sEH | 1 |
274,867,798 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CSSCCN.Cl | N#Cc1nc[nH]c1N | CSSCCNc1nc(Nc2[nH]cnc2C#N)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | HSA | 1 |
9,043,186 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C[Si](C)(C)C#Cc1ccc(N)cn1 | NCc1cnc(N2CCOCC2)c(F)c1 | C=CC[C@@H](Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(Nc2ccc(C#C[Si](C)(C)C)nc2)n1)C(=O)N[Dy] | HSA | 1 |
50,229,259 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1ccc(CN)c(OC2CCOC2)c1 | CCOC(=O)c1ncccc1Nc1nc(NCc2ccc(C)cc2OC2CCOC2)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | HSA | 1 |
222,250,456 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1cnc(Cl)nc1 | O=C(N[Dy])c1ccncc1Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2nncs2)n1 | HSA | 1 |
53,005,277 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | CC1CCc2nc(CN)sc2C1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2nc3c(s2)CC(C)CC3)nc(Nc2ccc(C#N)c(C(F)(F)F)c2)n1 | sEH | 1 |
83,525,426 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(NCC2(C3CC3)CCCO2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)NCc1ccncc1 | sEH | 1 |
37,918,230 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | COc1ccc([C@H](Nc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
18,644,673 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOc1cc(N)ccn1 | Cc1cnc(F)c(CN)c1 | CCOc1cc(Nc2nc(NCc3cc(C)cnc3F)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccn1 | BRD4 | 1 |
82,488,887 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | Cc1cccc(OCCCN)c1C.Cl | Cc1cccc(OCCCNc2nc(NCCNC(=O)c3cccnc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1C | sEH | 1 |
82,619,183 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Cl.NCC1CC12CCOCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CC34CCOCC4)nc(Nc3ccc(F)cc3Cl)n2)CC1 | sEH | 1 |
213,890,719 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCc3ccc(Oc4ccc(Cl)cc4Cl)c(C)c3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)nc1C | HSA | 1 |
229,335,633 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | Nc1ccc2c(c1)CNC2=O | NC(=O)C(F)(F)CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
228,244,453 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Nc1cncnc1 | O=C(CNc1nc(Nc2cncnc2)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1)NCc1ccncc1 | HSA | 1 |
102,082,562 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCCC3CSC3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)s1 | sEH | 1 |
102,664,650 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CCn1nccc1CN | CCn1nccc1CNc1nc(NCc2ccc(OC)c(OC)c2C)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | BRD4 | 1 |
250,873,554 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | NCc1ccsc1 | COc1nc(Br)ccc1Nc1nc(NCc2ccsc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | BRD4 | 1 |
124,250,795 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.NCc1ccsc1C(F)(F)F | CC(CNc1nc(NCc2ccsc2C(F)(F)F)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
82,892,762 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cl.NCCn1cnc2sccc2c1=O | CCN(CCCNc1nc(NCCn2cnc3sccc3c2=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)S(C)(=O)=O | sEH | 1 |
218,407,956 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Cl.Cl.NCc1ncc[nH]1 | O=C(N[Dy])c1cc(Nc2nc(NCc3cnsc3)nc(NCc3ncc[nH]3)n2)ccn1 | BRD4 | 1 |
212,357,503 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cccc(Cl)c3C(=O)N[Dy])nc(Nc3cccc4ocnc34)n2)sc1Br | HSA | 1 |
207,148,614 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCCC3CC(=O)N(C)C3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)cc1C | BRD4 | 1 |
83,517,023 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(NC2=NC(=O)CS2)n1 | sEH | 1 |
278,638,246 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1ccccn1 | Nc1ccc2c(c1)CC(=O)N2 | O=C(Cc1ccc(Nc2nc(NCc3ccccn3)nc(Nc3ccc4c(c3)CC(=O)N4)n2)cc1)N[Dy] | HSA | 1 |
264,435,740 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cl.Cl.NCC(=O)Nc1nccs1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCCc2coc3ccccc23)nc(NCC(=O)Nc2nccs2)n1)N[Dy] | sEH | 1 |
11,659,357 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC1CSC1 | Cn1c(=O)cc(N)[nH]c1=O | CC(=O)c1ccc(C[C@H](Nc2nc(NCCC3CSC3)nc(Nc3cc(=O)n(C)c(=O)[nH]3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
270,939,647 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cl.NCCOc1ccc(F)c(F)c1 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCCOc2ccc(F)c(F)c2)nc(NCC2CCC(C(F)F)CC2)n1)N[Dy] | sEH | 1 |
91,308,895 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Br)c(F)n1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(Nc2ccc(Br)c(F)n2)nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 1 |
216,213,446 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)c1 | sEH | 1 |
168,736,274 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3ccc4c(c3)CNCC4)n2)n1 | sEH | 1 |
200,663,568 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | Cl.Cn1cc(N)ccc1=O | COC(=O)c1nccnc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | BRD4 | 1 |
273,474,722 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC(=O)Nc1cccc(N)n1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)n1 | sEH | 1 |
86,132,670 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCC3OCCC3(C)C)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1=O | BRD4 | 1 |
95,432,659 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | C=CCSCCN | C=CCSCCNc1nc(NCc2cnc3n2CCOC3)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | HSA | 1 |
163,807,912 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | Cn1ccc(N)n1 | Cc1ccc(Cl)c(Nc2nc(Nc3ccn(C)n3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)c1 | HSA | 1 |
44,051,014 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCC(=O)Nc1ccncc1 | Nc1cncc(F)c1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCCC(=O)Nc2ccncc2)nc(Nc2cncc(F)c2)n1)C(=O)N[Dy] | HSA | 1 |
238,408,581 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1ccc(F)c(C(F)(F)F)c1 | NCCc1ncc(Br)s1 | O=C(CC1(CNc2nc(NCCc3ncc(Br)s3)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)CCCCC1)N[Dy] | BRD4 | 1 |
229,517,775 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Nc1ccc(F)cc1CO | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCC(O)COc2ccccc2Br)nc(Nc2ccc(F)cc2CO)n1 | BRD4 | 1 |
63,956,162 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCCC1CSC1 | Nc1cc(-c2ccccc2)[nH]n1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCCC3CSC3)nc(Nc3cc(-c4ccccc4)[nH]n3)n2)cc1 | sEH | 1 |
82,275,377 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1ccc2nccn2c1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCC4(CCC4)CO3)nc(Nc3ccc4nccn4c3)n2)CC1 | sEH | 1 |
82,719,068 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1[N+](=O)[O-] | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccncc3[N+](=O)[O-])nc(Nc3cc4cccnc4c4ncccc34)n2)CC1 | sEH | 1 |
56,617,342 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ncc(Cl)cc1F | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ncc(Cl)cc3F)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)sc1C | HSA | 1 |
187,556,985 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Nc1ccncn1 | CNC(=O)COCCNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccncn2)n1 | BRD4 | 1 |
82,509,221 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | NCCc1ncc(Br)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3ncc(Br)s3)nc(NCc3cc(-c4ccccc4)[nH]n3)n2)CC1 | sEH | 1 |
116,048,598 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
50,230,316 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2cccc(Br)n2n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc3cccc(Br)n3n2)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | sEH | 1 |
82,655,789 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | N#Cc1c(N)cccc1F | N#Cc1c(F)cccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3[nH]ncc3c2)n1 | sEH | 1 |
167,554,441 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1Br | Nc1cc[nH]n1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(Nc3cc[nH]n3)nc(Nc3cc(F)c(F)cc3Br)n2)c1 | HSA | 1 |
57,381,607 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC(O)COc1ccccc1Br | Cl.Cl.NCc1nc2c(s1)CCC2 | Cc1ccc(C[C@H](Nc2nc(NCc3nc4c(s3)CCC4)nc(NCC(O)COc3ccccc3Br)n2)C(=O)N[Dy])cc1 | HSA | 1 |
81,816,944 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cl.NCC(F)(F)C1CC1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(F)(F)C2CC2)n1 | sEH | 1 |
200,937,445 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)c1F | HSA | 1 |
113,202,637 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(Nc3cccc4cnccc34)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)CCN1 | HSA | 1 |
260,299,886 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1ccnc(Cl)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@@H](Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccnc(Cl)n2)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | sEH | 1 |
82,410,167 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Nc1ncnc2[nH]cnc12 | N#Cc1cc(F)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncnc3[nH]cnc23)n1 | sEH | 1 |
82,389,245 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncns3)n2)sc1Br | sEH | 1 |
14,413,093 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | COc1cc(N)ccn1 | Cl.NCc1nnc2ncccn12 | COc1cc(Nc2nc(NCc3nnc4ncccn34)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)ccn1 | HSA | 1 |
255,466,131 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cn1cc(CN)c(Br)n1 | NCCC1CCOC1 | Cn1cc(CNc2nc(NCCC3CCOC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)c(Br)n1 | BRD4 | 1 |
251,115,512 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Nc1ccc2cnccc2c1 | N#Cc1ccc(CNc2nc(Nc3ccc4cnccc4c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)nc1 | sEH | 1 |
124,331,659 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCc2ncccc2N(C)C)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | HSA | 1 |
82,959,245 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Cl.Cl.NCc1ccncc1C(F)(F)F | CNC(=O)C(O)CNc1nc(NCc2ccncc2C(F)(F)F)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
114,654,033 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCc1cc(F)c(Cl)cc1F | COc1ccc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)cc1OC | BRD4 | 1 |
18,388,392 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | Nc1cc(=O)[nH]c(=S)[nH]1 | CC(C)CC(Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2cc(=O)[nH]c(=S)[nH]2)n1)C(=O)N[Dy] | BRD4 | 1 |
81,724,661 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | C=CCOCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1 | sEH | 1 |
100,095,945 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | BRD4 | 1 |
82,416,713 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1ccc2c(c1)CNC2=O | N#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)CNC4=O)n2)c([N+](=O)[O-])c1 | sEH | 1 |
173,735,314 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(NCc3cncc(F)c3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)cc1)c1ccco1 | HSA | 1 |
81,726,068 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | C=CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)n1 | sEH | 1 |
271,001,415 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCc3cccc(N4CCOCC4)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)s1 | BRD4 | 1 |
159,730,643 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCc3cncc(F)c3)nc(NCc3nnc(-c4ccncc4)[nH]3)n2)c1 | sEH | 1 |
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