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 |
|---|---|---|---|---|---|---|
270,273,401 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | NCc1ccc(C(=O)N2CCCC2)cc1 | CC1CN(S(=O)(=O)CCNc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)CC(C)O1 | sEH | 1 |
82,087,667 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC(=O)N(Cc4ccccc4)C3)n2)on1 | sEH | 1 |
62,304,961 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COC(C)(CN)C1CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | COC(C)(CNc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1)C1CC1 | HSA | 1 |
83,341,679 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | Nc1nccnc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC(F)(F)C(F)(F)F)nc(Nc3nccnc3Cl)n2)CC1 | sEH | 1 |
83,694,050 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)nc3)n2)c1 | sEH | 1 |
83,571,569 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCCN2CCC3(C2)OCCO3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,115,321 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Cl.NCc1nc2cc(F)ccc2o1 | Cc1ccccc1-c1csc(Nc2nc(NCc3nc4cc(F)ccc4o3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
74,666,277 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCC4Cc5ccccc5C4)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
83,652,719 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | C=CCSCCN | C=CCSCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(Cl)cnc2Cl)n1 | sEH | 1 |
16,531,600 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cccc(N)n1 | Nc1nc2cc(Br)ccn2n1 | COC(=O)c1cccc(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)n1 | HSA | 1 |
236,332,465 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3ccnc(-c4ccccc4)c3)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)nc1C(C)C | HSA | 1 |
50,160,268 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2C)nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)n1 | HSA | 1 |
83,818,301 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cncc(Cl)n3)nc(Nc3n[nH]c4cc(F)ccc34)n2)CC1 | sEH | 1 |
40,178,172 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc2c(c1)CNC2=O | NCc1nccs1 | COc1cccc(Nc2nc(NCc3nccs3)nc(Nc3ccc4c(c3)CNC4=O)n2)c1C(=O)N[Dy] | BRD4 | 1 |
83,394,659 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(NCCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1)c1ccc(F)cc1 | sEH | 1 |
86,241,831 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cc1ccc(O)c(CN)n1.Cl.Cl | COC(=O)c1cc(Nc2nc(NCc3nc(C)ccc3O)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1F | BRD4 | 1 |
82,034,135 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Cl.Cl.NCc1cc(=O)nc[nH]1 | CSc1ccc(CNc2nc(NCc3cc(=O)nc[nH]3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
19,458,840 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc([N+](=O)[O-])c(Br)c1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
187,578,498 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | NCc1ccc(C(=O)N2CCCC2)cc1 | COC(=O)c1ccc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)cc1OC | BRD4 | 1 |
74,693,731 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCN4CCCS4(=O)=O)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
83,607,347 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(NCc4cccc(C(F)(F)F)n4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc21 | sEH | 1 |
82,699,466 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc4cnccc34)n2)c(C#N)c1C | sEH | 1 |
199,016,799 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3(C4CC4)CCCO3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
257,135,415 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC(=O)SCCN.Cl | NCC12CC=CC(C1)OC2 | CC(=O)SCCNc1nc(NCC23CC=CC(C2)OC3)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | BRD4 | 1 |
100,700,879 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCCC(=O)Nc3ccncc3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1 | sEH | 1 |
79,207,818 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | NCc1nc2ccccc2s1 | O=C(N[Dy])C1(Nc2nc(NCCC3CCOC3)nc(NCc3nc4ccccc4s3)n2)CCCCC1 | BRD4 | 1 |
188,401,713 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Cl.NCc1cc(F)c(Cl)cc1F | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(Nc3ccncc3Cl)n2)cc1 | BRD4 | 1 |
38,358,528 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Cl.Cn1cc(N)ccc1=O | COCc1ccccc1CNc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | BRD4 | 1 |
83,297,591 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | NCC1CC2(CC2)CO1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccc(-n4ccnn4)c3)nc(NCC3CC4(CC4)CO3)n2)CC1 | sEH | 1 |
167,215,821 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | Nc1ccc2c(c1)CNC2=O | Cn1c(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)n[nH]c1=O | BRD4 | 1 |
82,764,284 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | NCCC1CCOC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CCOC3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
168,860,515 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1cccc2ocnc12 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(Nc3ncncc3Br)nc(Nc3cccc4ocnc34)n2)c1 | HSA | 1 |
71,967,674 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)o1 | sEH | 1 |
116,752,377 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cl.Nc1ccc(O)cc1Cl | COC(=O)c1ccc(Nc2nc(Nc3ccc(O)cc3Cl)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
274,272,432 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | NCc1ccccc1CN1CCCC1=O | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)cc1C | BRD4 | 1 |
247,232,795 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1cncc(F)c1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2cn[nH]c2)nc(Nc2cncc(F)c2)n1)N[Dy] | sEH | 1 |
94,920,603 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Nc1ccc2c(c1)CC(=O)N2 | CN(C)c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,439,779 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=c1[nH]cc(-c2ccc(CNc3nc(NCCS(=O)(=O)C4CCOCC4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)cc2)c(=O)[nH]1 | sEH | 1 |
214,305,371 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCCC2CSC2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | sEH | 1 |
82,284,635 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CNC(=O)C3)n2)c1 | sEH | 1 |
82,345,799 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | NCc1cccnc1OC(F)F | NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3cccnc3OC(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
46,772,290 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1cc(=O)[nH]c(=S)[nH]1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(Nc2cn[nH]c2)nc(Nc2cc(=O)[nH]c(=S)[nH]2)n1 | HSA | 1 |
182,825,796 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)ccc1=O | BRD4 | 1 |
124,388,213 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCCC(=O)NCc1ccncc1 | COC(=O)c1cncc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1 | sEH | 1 |
82,767,968 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])C1CCC(CNc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3ncc([N+](=O)[O-])cn3)n2)CC1 | sEH | 1 |
18,549,573 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CN1CC(CCN)CC1=O | CC(OC(C)(C)C)C(Nc1nc(NCCC2CC(=O)N(C)C2)nc(Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)n1)C(=O)N[Dy] | BRD4 | 1 |
184,630,838 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1 | sEH | 1 |
119,715,792 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncccc2c1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc3ncccc3c2)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
11,007,730 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCOC(=O)c1ncccc1N | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOC(=O)c1ncccc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(N[C@@H](Cc2ccc(C(C)=O)cc2)C(=O)N[Dy])n1 | HSA | 1 |
291,361,939 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCC=Cc3cccnc3)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 1 |
272,934,476 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N[Dy] | sEH | 1 |
285,614,723 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | sEH | 1 |
36,316,215 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cc(N)ccc1O | CN(C)c1ncccc1CN.Cl.Cl | COc1ccc(Nc2nc(NCc3cccnc3N(C)C)nc(Nc3ccc(O)c(C)c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
72,782,427 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CN(C)c1ncccc1CN.Cl.Cl | CN(C)c1ncccc1CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,646,192 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)c(C)s1 | sEH | 1 |
47,115,537 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Cl.NCCS(=O)(=O)Nc1ccccc1 | COc1ccc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)cc1[N+](=O)[O-] | BRD4 | 1 |
82,329,434 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,830,162 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCC(=O)N(CC)OCC)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
187,691,537 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cc1C(F)(F)F | Nc1nc2cccc(Br)n2n1 | COc1ncc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3nc4cccc(Br)n4n3)n2)cc1C(F)(F)F | sEH | 1 |
169,521,736 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cc(C#N)c(N)s1 | Cc1cc(C#N)c(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)s1 | HSA | 1 |
201,340,707 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)[nH]n1 | BRD4 | 1 |
120,290,827 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Nc1cncc(F)c1 | Cn1ccnc1Cn1c(CCCNc2nc(Nc3cncc(F)c3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)nc2c1CCCC2 | HSA | 1 |
83,259,053 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(NCC3(c4ccncc4)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
47,804,259 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | BRD4 | 1 |
256,789,724 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NCCC1CSC1 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1sc(CCNc2nc(NCCC3CSC3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)nc1-c1ccccc1 | sEH | 1 |
201,422,832 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1cnc(-c2ccccc2)s1 | O=C1NCc2cc(Nc3nc(NCc4cnc(-c5ccccc5)s4)nc(Nc4ccc(F)c(C(=O)N[Dy])c4F)n3)ccc21 | BRD4 | 1 |
82,107,047 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(S(C)(=O)=O)cc1N | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(S(C)(=O)=O)ccc3C)n2)nn1 | sEH | 1 |
83,205,170 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cl.NCc1cocn1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCc3cocn3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1C | sEH | 1 |
82,359,323 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.NCc1cc(Br)no1 | NC(=O)c1cc(CNc2nc(NCc3cc(Br)no3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccn1 | sEH | 1 |
17,455,392 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)c1cccc(N)c1 | Cc1conc1CN | CC(=O)c1cccc(Nc2nc(NCc3nocc3C)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
185,380,428 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cl.NCCS(=O)(=O)Nc1ccccc1 | CNC(=O)c1ccc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)cc1F | BRD4 | 1 |
117,375,559 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cl.NCCNC(=O)c1ccno1 | O=C(NCCNc1nc(NCc2cccc(C(F)(F)F)c2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1)c1ccno1 | HSA | 1 |
82,543,754 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCc2cnn(Cc3ccccc3)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
207,658,216 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4cnc5n4CCOC5)nc(Nc4ncc(-c5ccccc5)s4)n3)c2O)c1 | HSA | 1 |
82,382,486 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Cl.NCCCNC(=O)C1CCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCCNC(=O)C3CCC3)nc(NCc3noc(C4CCOCC4)n3)n2)CC1 | sEH | 1 |
99,169,835 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4n[nH]c5c4CN(C(=O)OC(C)(C)C)C5(C)C)nc(N[C@@H](Cc4ccc(F)cc4F)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
83,692,832 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)cn2)n1 | sEH | 1 |
82,346,558 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C(F)(F)F | sEH | 1 |
275,502,090 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccc2c(c1)CCCC2=O | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(Nc2ccc3c(c2)CCCC3=O)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
82,042,610 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | Nc1nc2ccc(Cl)cc2o1 | Cc1c(Br)cccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3ccc(Cl)cc3o2)n1 | sEH | 1 |
108,217,758 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | NCCS(=O)Cc1ccccc1 | Cc1cc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
209,106,992 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(Nc4cn[nH]c4)nc(Nc4cccc(Br)c4C(=O)N[Dy])n3)ccc2N1 | sEH | 1 |
250,843,731 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | N#Cc1cnc2c(C#N)cnn2c1N | COc1ccc(Nc2nc(Nc3c(C#N)cnc4c(C#N)cnn34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cc1OC | BRD4 | 1 |
82,048,631 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | NCc1ccc(CN2CCCC2=O)cc1 | Cc1cc(C#N)c(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
232,079,184 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1nc(Cl)c2[nH]cnc2n1 | CC(=O)SCCNc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(N2CCCC2C(=O)N[Dy])n1 | BRD4 | 1 |
106,182,104 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc[nH]n1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(NCc2cncc(F)c2)nc(Nc2cc[nH]n2)n1 | sEH | 1 |
74,311,290 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | COc1cc(Br)ccc1N | COCc1ccc(Nc2nc(Nc3ccc(Br)cc3OC)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
16,663,833 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSSCCN.Cl | Cc1cc(CN)c(C)s1 | CSSCCNc1nc(NCc2cc(C)sc2C)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
192,406,303 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cn4nc(Cl)ccc4n3)n2)c(O)c1 | HSA | 1 |
137,642,179 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2cc(C)c(Cl)cn2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | HSA | 1 |
107,157,911 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1ccc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)nn1 | sEH | 1 |
164,074,177 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(NCc4cnc5n4CCOC5)nc(Nc4cc(C(=O)N[Dy])ccc4Br)n3)sc2c1 | HSA | 1 |
267,175,326 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCc2ccc(OC)c(OC)c2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 1 |
255,083,439 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CN1CC(CN)CC1=O | Cl.NCCC(=O)NCc1ccccc1 | CN1CC(CNc2nc(NCCC(=O)NCc3ccccc3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)CC1=O | BRD4 | 1 |
82,133,249 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cnc(C)cn2)n1 | sEH | 1 |
46,265,102 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCc3cncc(F)c3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)s1 | sEH | 1 |
82,962,299 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4nc(-c5ccc(NS(C)(=O)=O)cc5)cs4)n3)cc2)ccn1 | sEH | 1 |
13,948,470 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)nn1 | BRD4 | 1 |
81,820,856 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Cl.NCC1Cc2ccccc2NC1=O | CCOC(=O)c1csc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3Cc4ccccc4NC3=O)n2)n1 | sEH | 1 |
16,908,809 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCC2(CCC2)CO1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CC(C)(C)OCC(Nc1nc(NCC2CCC3(CCC3)CO2)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1)C(=O)N[Dy] | sEH | 1 |
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