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 |
|---|---|---|---|---|---|---|
212,235,400 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(N3CCCC3)ccn2)n1 | HSA | 1 |
269,400,513 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cl.Cn1cc(N)ccc1=O | COc1ncccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 1 |
82,419,548 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | NCc1ccc(F)nc1 | N#Cc1cccc(Nc2nc(NCc3ccc(F)nc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
33,338,233 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.NCc1cnc2n1CCOC2 | N#Cc1nc[nH]c1N | COc1cc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3[nH]cnc3C#N)n2)c(C(=O)N[Dy])cc1OC | HSA | 1 |
111,154,114 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)c1 | HSA | 1 |
19,425,309 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | CC(OC(C)(C)C)C(Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2ccc(F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,146,239 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Nc1ccc2c(c1)CNC2=O | Cc1ncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)CNC4=O)n2)cc1Br | sEH | 1 |
177,003,005 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | sEH | 1 |
83,323,031 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | NCc1ccccc1CN1CCCC1=O | Cn1c(CNc2nc(NCc3ccccc3CN3CCCC3=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n[nH]c1=O | sEH | 1 |
82,101,836 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | CS(=O)(=O)c1ccc(N)cc1 | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(S(C)(=O)=O)cc3)n2)cc1Br | sEH | 1 |
82,593,812 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | COC1(C(F)(F)CN)CCOCC1.Cl | COC1(C(F)(F)CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(-n4cncn4)cc3)n2)CCOCC1 | sEH | 1 |
17,696,895 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | CC(CN)Cn1cccn1 | COc1ccc(Nc2nc(NCC(C)Cn3cccn3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
54,642,792 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cl.Cl.NCc1ncccc1F | CNC(=O)c1ccc(Nc2nc(NCc3ncccc3F)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cc1F | BRD4 | 1 |
169,376,242 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc[nH]n1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cc[nH]n2)n1 | HSA | 1 |
268,910,908 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCc1nnc2ncccn12 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc(Cn3ccnc3)cc2)n1)N[Dy] | HSA | 1 |
281,325,636 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | COc1cc(CNc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)c(Br)cn1 | BRD4 | 1 |
83,229,005 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Nc1cc(Cl)ccn1 | Cc1nc(Cl)ccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(Cl)ccn2)n1 | sEH | 1 |
261,255,699 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)n1 | BRD4 | 1 |
167,160,232 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc2cnccc2c1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc4cnccc4c3)n2)c1 | HSA | 1 |
81,745,556 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1ccc(F)cc1CO | CC(C)(C)c1nnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)cc3CO)n2)s1 | sEH | 1 |
168,285,383 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | sEH | 1 |
47,723,025 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)n(-c2ccccc2)n1 | BRD4 | 1 |
36,829,912 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc2cccnc2c2ncccc12 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc(OC)cc3C(=O)N[Dy])nc(Nc3cc4cccnc4c4ncccc34)n2)sc1C | HSA | 1 |
121,728,637 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cl.Cl.NCC=Cc1cccnc1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC=Cc2cccnc2)nc(NCc2cc(=O)c(O)co2)n1 | HSA | 1 |
294,668,374 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | [N-]=[N+]=NCCC[C@H](Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCc2cncc(F)c2)n1)C(=O)N[Dy] | HSA | 1 |
82,519,943 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCc2cccc(C(F)(F)F)n2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
139,261,394 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)n1 | sEH | 1 |
82,813,304 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cl.Cl.NCc1cc(Br)cc2cccnc12 | C=CCSCCNc1nc(NCc2cc(Br)cc3cccnc23)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
73,262,154 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CC1CN(S(=O)(=O)CCN)CC(C)O1 | COc1ccc(Nc2nc(NCCS(=O)(=O)N3CC(C)OC(C)C3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
82,198,289 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCc3cc(Br)cc4cccnc34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
113,340,441 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCC(C)(C)CCC#N)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)cc1OC | BRD4 | 1 |
66,047,273 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Nc1cc(O)ccn1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2cc(O)ccn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | sEH | 1 |
72,438,420 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nc2nc[nH]c2c(=O)[nH]1 | Cn1cc(Nc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,837,159 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3nc(Cl)ccc3Cl)n2)CC1 | sEH | 1 |
32,089,246 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1 | HSA | 1 |
81,716,252 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cn1cc(-c2ccccc2CN)cn1 | C=C(C)COCCNc1nc(NCc2ccccc2-c2cnn(C)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
184,997,913 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)Oc1ccccc1C | BRD4 | 1 |
82,589,150 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(-c4cnco4)cc3)nc(Nc3ncnc4[nH]cnc34)n2)CC1 | sEH | 1 |
29,910,959 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1nn(CCN)c(C)c1Cl | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCCn2nc(C)c(Cl)c2C)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
82,358,636 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1ccc(N)cn1 | COc1ccc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
276,812,957 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Cc1cc2cc(CN)ccc2[nH]1 | CCC#CCNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | sEH | 1 |
82,494,023 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCCc4coc5ccccc45)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)n2)cc1 | sEH | 1 |
81,967,433 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1nc2cc(Br)ccn2n1 | COc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4cc(Br)ccn4n3)n2)c(C)c1OC | sEH | 1 |
185,326,615 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(F)c2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | HSA | 1 |
82,608,431 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1Cl | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccsc3)nc(Nc3ccc(Cl)nc3Cl)n2)CC1 | sEH | 1 |
83,495,642 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | Nc1nc2ccc(Cl)cc2o1 | N#Cc1c(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc4ccc(Cl)cc4o3)n2)sc2c1CCCC2 | sEH | 1 |
236,438,322 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(=O)SCCN.Cl | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | CC(=O)SCCNc1nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
235,089,486 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1cc(Cl)c(O)c(Cl)c1 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 1 |
177,149,977 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1ccncc1N | Cc1ccncc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 1 |
69,206,618 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC1CCC2(CCC2)CO1 | NCC1CCCCC(F)(F)C1 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCC3CCCCC(F)(F)C3)nc(NCC3CCC4(CCC4)CO3)n2)cc1 | sEH | 1 |
81,782,978 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cl.NCc1csc(=O)[nH]1 | CC1(CCCCNc2nc(NCc3csc(=O)[nH]3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)OCCO1 | sEH | 1 |
267,596,032 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Nc1nc(Br)cn2ccnc12 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2cc(O)ccn2)nc(Nc2nc(Br)cn3ccnc23)n1)N[Dy] | HSA | 1 |
115,841,436 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cl.Cn1cc(N)ccc1=O | Cc1cc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
121,695,693 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCCC4SCCS4)nc(N[C@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
83,779,676 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Nc1nccc(Cl)n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cccc(OC(F)F)c3)nc(Nc3nccc(Cl)n3)n2)CC1 | sEH | 1 |
545,885 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | COc1cncc(N)n1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC(=O)NCc2ccncc2)nc(Nc2cncc(OC)n2)n1 | sEH | 1 |
264,759,279 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | CC(CCN)S(C)=O | CC(=O)SCCNc1nc(NCCC(C)S(C)=O)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | BRD4 | 1 |
81,127,865 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(N[Dy])C1(Nc2nc(NCc3cncc(F)c3)nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)n2)CCc2ccccc21 | sEH | 1 |
273,218,304 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(C[C@H](Cc1cccs1)Nc1nc(NCC(O)c2ccc(Cl)s2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)N[Dy] | BRD4 | 1 |
265,536,571 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2c[nH]c3ccccc23)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 1 |
191,632,958 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1Br | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3F)nc(Nc3ccc4nccnc4c3Br)n2)sc1Br | sEH | 1 |
16,838,506 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccc(C(=O)N2CCCC2)cc1 | CC(C)(C)OCC(Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(NCc2ccc(O)c3ncccc23)n1)C(=O)N[Dy] | HSA | 1 |
258,966,965 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | NCCC1CSC1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCCC2CSC2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | sEH | 1 |
82,133,108 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cc1cnc(Nc2nc(NCc3sc(N(C)C)nc3Cl)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
17,745,039 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)c1cccc(N)c1 | NCc1cc2c(s1)CCSC2 | CC(C)CC(Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2cccc(S(C)(=O)=O)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,143,571 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Cc1cc(C)nc(Nc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
47,377,977 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cn1cc(C(F)F)c(CN)n1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2nn(C)cc2C(F)F)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
78,026,049 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])C1(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)CCCC1 | BRD4 | 1 |
184,268,083 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | NCc1nccs1 | CN1C(=O)Cc2cc(CNc3nc(NCc4nccs4)nc(Nc4ccc(C(=O)N[Dy])c(Cl)c4)n3)ccc21 | HSA | 1 |
207,904,181 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1ccncc1N | Cc1ccncc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | sEH | 1 |
271,057,220 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(F)cc(F)c4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)ccc2[nH]1 | sEH | 1 |
81,839,345 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Cl.Cl.NCc1cc(=O)nc[nH]1 | CCSC1CCC1(O)CNc1nc(NCc2cc(=O)nc[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
19,476,603 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CCCC2=O | NCC1CS(=O)(=O)c2ccccc21 | CC(OC(C)(C)C)C(Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2ccc3c(c2)CCCC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
83,453,591 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Nc1nccc(=O)[nH]1 | O=c1ccnc(Nc2nc(NCc3cnoc3C3CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)[nH]1 | sEH | 1 |
10,630,782 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1N1CCC(C(N)=O)CC1 | CC(CCN)S(C)=O | C=CC[C@H](Nc1nc(NCCC(C)S(C)=O)nc(NCc2cccnc2N2CCC(C(N)=O)CC2)n1)C(=O)N[Dy] | BRD4 | 1 |
18,885,672 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | NCC1CCC(C(F)F)CC1 | Cc1cc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccc1O | BRD4 | 1 |
82,506,755 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(NCc3c[nH]c4ccccc34)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1)c1ccco1 | sEH | 1 |
47,704,492 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | NCc1nc2c(s1)CCCCC2 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2nc3c(s2)CCCCC3)nc(Nc2cc(Cl)ccn2)n1 | HSA | 1 |
247,803,238 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)cc1 | HSA | 1 |
261,270,536 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1ccc(CC2COC(=O)N2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(CC5COC(=O)N5)cc4)nc(N[C@H](CC(=O)N[Dy])c4cccs4)n3)ccc2[nH]1 | sEH | 1 |
243,414,068 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | COc1nc(Br)ccc1N | COc1nc(Br)ccc1Nc1nc(NCC2CCN(CC(F)F)CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 1 |
81,892,283 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | Cn1nnc(N)n1 | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nnn(C)n3)n2)cc1C | sEH | 1 |
52,648,275 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | CC(O)(CN)c1ccsc1 | Cc1cc(F)ccc1Nc1nc(NCC(C)(O)c2ccsc2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
72,415,442 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCc2cncc(F)c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 1 |
168,655,565 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3cc4cccnc4c4ncccc34)n2)c(Cl)n1 | sEH | 1 |
83,462,246 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Nc1ccncc1[N+](=O)[O-] | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nc4ccccc4o3)nc(Nc3ccncc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
81,736,808 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)n1 | sEH | 1 |
83,604,437 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
51,701,048 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Br.NCc1cccc(Br)n1 | Cc1cc(C)c(Nc2nc(NCc3cccc(Br)n3)nc(NCc3ccc(O)c4ncccc34)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
122,308,253 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3cncc(OC)c3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cc1 | sEH | 1 |
87,819,283 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
228,850,923 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(NCC(C)(F)F)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
174,129,376 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCCc1ccno1 | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(NCCc2ccno2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
83,524,571 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Nc1ccncn1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC(O)COc3ccccc3Br)nc(Nc3ccncn3)n2)CC1 | sEH | 1 |
147,220,900 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Nc1cn[nH]c1 | CN1C(=O)Cc2cc(CNc3nc(Nc4cn[nH]c4)nc(Nc4c(Cl)cccc4C(=O)N[Dy])n3)ccc21 | HSA | 1 |
244,942,147 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)c(C(F)(F)F)c4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)ccc2[nH]1 | HSA | 1 |
96,522,631 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CCN1CCN(Cc2ccc(N)nc2)CC1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4cnc5n4CCOC5)nc(N[C@@H](Cc4ccc(Cl)cc4Cl)C(=O)N[Dy])n3)nc2)CC1 | HSA | 1 |
92,274,335 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1sc(CCNc2nc(NCCC3CSC3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)nc1-c1ccccc1 | sEH | 1 |
79,790,169 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cl.NCc1cc(Br)no1 | COc1ccc(CNc2nc(NCc3cc(Br)no3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)c(C)c1OC | BRD4 | 1 |
83,547,845 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCC2CCC(F)(F)CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
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