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 |
|---|---|---|---|---|---|---|
39,210,581 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncnc2c1ncn2C1CCCCO1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3c(OC)cccc3C(=O)N[Dy])nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)cc1 | sEH | 0 |
254,269,659 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | CSSCCN.Cl | CSSCCNc1nc(Nc2nc(Cl)ncc2C)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 0 |
257,050,934 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)c(Cl)n1 | sEH | 0 |
123,040,205 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2cnccn2)nc(Nc2nc3ccc(Cl)cc3s2)n1 | sEH | 0 |
51,794,335 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCC1CCCC1(F)F | N#Cc1ccc(N)cc1 | Cc1cc(C)c(Nc2nc(NCCC3CCCC3(F)F)nc(Nc3ccc(C#N)cc3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
234,848,773 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(NCCNc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(N2CC(C(=O)N[Dy])C2)n1)c1ccc(Cl)cc1 | HSA | 0 |
86,599,832 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | NCCC1OCCc2ccccc21 | N#Cc1ccc(CNc2nc(NCCC3OCCc4ccccc43)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)nc1 | sEH | 0 |
280,759,076 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCc1cc2ccccc2[nH]c1=O | O=C(N[Dy])[C@@H]1CCCN1c1nc(NCCC2CSC2)nc(NCc2cc3ccccc3[nH]c2=O)n1 | sEH | 0 |
44,426,635 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(CO)ccn1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2cc(CO)ccn2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | HSA | 0 |
714,006 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | N#Cc1c[nH]nc1N | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2cccc(C#N)n2)nc(Nc2n[nH]cc2C#N)n1 | BRD4 | 0 |
235,241,604 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1cccnc1[N+](=O)[O-] | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2cccnc2[N+](=O)[O-])nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
196,140,094 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Cc1ncccc1N | Cc1ncccc1Nc1nc(Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1 | HSA | 0 |
17,781,498 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCc3ccc(Oc4ccc(Cl)cc4Cl)c(C)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)nn1 | BRD4 | 0 |
169,537,410 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cn1nccc1CN | Cn1nccc1CNc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
72,809,720 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | NC1COC1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(NC2COC2)n1 | sEH | 0 |
291,696,396 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(NCc3cc(F)cc(F)c3)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
84,285,333 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | Cl.NC1CCC(=O)CC1 | Cc1ccc2cccc(Nc3nc(NCc4cccc(C(=O)N[Dy])c4)nc(NC4CCC(=O)CC4)n3)c2n1 | BRD4 | 0 |
110,780,622 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(NCC34CCCC(CO3)C4)n2)C1 | BRD4 | 0 |
142,053,899 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Nc1cc(Br)ccc1CO | Cc1cnc(Nc2nc(Nc3cc(Br)ccc3CO)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)cn1 | sEH | 0 |
222,408,496 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Cn1cc(N)cn1 | CN1CCN(CCNc2nc(Nc3cnn(C)c3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)CC1 | HSA | 0 |
183,302,616 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | CN(Cc1ccco1)Cc1ccccc1CN | COc1ccc(Nc2nc(NCc3ccccc3CN(C)Cc3ccco3)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)cn1 | BRD4 | 0 |
36,490,665 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.N#Cc1ccc(CN)nc1 | Nc1ccc(N2CCOCC2)cn1 | COc1ccc(Nc2nc(NCc3ccc(C#N)cn3)nc(Nc3ccc(N4CCOCC4)cn3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
17,927,268 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(C)CC(Nc1nc(NCc2ccc(O)c3ncccc23)nc(NCC23CC4CC(CC(C4)C2)C3)n1)C(=O)N[Dy] | BRD4 | 0 |
288,099,155 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCCN2CCS(=O)CC2)nc(Nc2ncc(Cl)nc2Cl)n1 | sEH | 0 |
10,305,375 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc[n+]([O-])c1 | Nc1cnccn1 | C=CC[C@H](Nc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2cnccn2)n1)C(=O)N[Dy] | BRD4 | 0 |
2,774,610 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cc1c(N)cccc1Br | C#CC[C@@](C)(Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(Nc2cccc(Br)c2C)n1)C(=O)N[Dy] | BRD4 | 0 |
261,213,511 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)C(C)(C)O1 | HSA | 0 |
63,261,266 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC1(C)CCOC1CCN | Nc1ccc2cc(Br)ccc2c1 | CC1(C)CCOC1CCNc1nc(Nc2ccc3cc(Br)ccc3c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | sEH | 0 |
146,818,960 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCc2ccncn2)nc(Nc2ncc(Cl)nc2Cl)n1 | HSA | 0 |
80,245,220 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(Nc2ncccc2C#N)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | sEH | 0 |
16,796,808 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)[nH]n1 | BRD4 | 0 |
211,028,105 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])c1cccc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)c1C(=O)O | sEH | 0 |
279,186,475 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2cccc(OC)n2)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
160,482,474 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cl.Cl.NCc1cn[nH]c1 | Cc1c(CNc2nc(NCc3cn[nH]c3)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)oc2ccc(F)cc12 | BRD4 | 0 |
205,556,247 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Nc1c(O)ncnc1O | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCC2(CO)CC3C=CC2C3)nc(Nc2c(O)ncnc2O)n1 | BRD4 | 0 |
153,137,101 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(NCCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1)c1ccn[nH]1 | HSA | 0 |
125,899,754 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | NCc1cc(C(F)F)on1 | O=C(NCCNc1nc(NCc2cc(C(F)F)on2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1)c1ccno1 | sEH | 0 |
115,586,930 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | COc1cncc(N)n1 | CCOC(=O)c1cncnc1Nc1nc(Nc2cncc(OC)n2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | sEH | 0 |
276,031,247 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | CN1CCN(Cc2cccc(N)c2)CC1 | Cc1ccc(O)c(CNc2nc(Nc3cccc(CN4CCN(C)CC4)c3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)n1 | sEH | 0 |
129,080,288 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | Cl.NCCC1CC1 | Cn1c(CNc2nc(NCCC3CC3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)n[nH]c1=O | sEH | 0 |
230,821,803 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | COc1cc(CN)c(Br)cn1 | COc1cc(CNc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)c(Br)cn1 | BRD4 | 0 |
246,689,435 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | NCc1ccnc(-n2cncn2)c1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCC=Cc2cccnc2)nc(NCc2ccnc(-n3cncn3)c2)n1)N[Dy] | sEH | 0 |
40,633,035 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCCOc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)nc(NCc2ccc(SC)c(C#N)c2)n1 | BRD4 | 0 |
271,921,545 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | COc1ncccc1N | COc1ncccc1Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | BRD4 | 0 |
155,425,248 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | O=C1CSC(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)=N1 | BRD4 | 0 |
124,750,145 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCC2(OCCO)CCS(=O)(=O)C2)nc(Nc2cc(C(F)(F)F)cnc2Cl)n1 | sEH | 0 |
136,344,447 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | COC(=O)c1cc(N)cc(F)c1 | CNC(=O)COCCNc1nc(Nc2cc(F)cc(C(=O)OC)c2)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1 | BRD4 | 0 |
43,571,714 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1nncs1 | CS(=O)(=O)c1ccc(N)cc1 | CSc1ncc(Nc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(Nc3nncs3)n2)c(C(=O)N[Dy])n1 | sEH | 0 |
201,697,573 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Nc1cc(Cl)c([N+](=O)[O-])cn1 | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
194,768,942 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)nc1 | sEH | 0 |
181,727,593 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NCc2ccc3scnc3c2)nc(Nc2cc(N3CCCC3)ccn2)n1 | HSA | 0 |
33,155,931 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cl.NCCC(=O)Nc1ccncc1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | COc1cc(Nc2nc(NCCC(=O)Nc3ccncc3)nc(NCc3ccc(Oc4ccc(Cl)cc4Cl)c(C)c3)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
199,723,232 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Cc1cc(C#N)c(N)s1 | Cc1cc(C)nc(Nc2nc(Nc3ccc(Cl)nc3C(=O)N[Dy])nc(Nc3sc(C)cc3C#N)n2)n1 | sEH | 0 |
32,379,671 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | NCCc1coc2ccccc12 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(NCCc3coc4ccccc34)nc(Nc3cc(OC)cc(OC)c3C(=O)N[Dy])n2)c(Cl)c1 | sEH | 0 |
70,788,848 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ncc([N+](=O)[O-])cn1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(Nc3ncc([N+](=O)[O-])cn3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)sc1Br | sEH | 0 |
52,749,577 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | NCc1cnns1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cnns2)nc(Nc2sc(C)c(C)c2C#N)n1 | HSA | 0 |
123,906,365 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | NCC1CC2(CC2)CO1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(NCC2CC3(CC3)CO2)n1 | sEH | 0 |
222,587,657 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | NCC1(Cc2ccccc2)CC1 | Cc1c(Br)cccc1Nc1nc(NCC2(Cc3ccccc3)CC2)nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)n1 | sEH | 0 |
46,406,035 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc[nH]c2=O)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1 | HSA | 0 |
76,866,411 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(NCCCOc3cccc(F)c3)nc(NC3(C(=O)N[Dy])CCC3)n2)sc2c1CCCC2 | BRD4 | 0 |
199,107,239 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(NCc2ccccc2N2CCOCC2)n1 | sEH | 0 |
15,861,000 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.NCCN1CCCS1(=O)=O | Nc1cn2nc(Cl)ccc2n1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCCN3CCCS3(=O)=O)nc(Nc3cn4nc(Cl)ccc4n3)n2)[C@H](C(=O)N[Dy])C1 | BRD4 | 0 |
107,763,007 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | NCC1(Cc2ccccc2)CC1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCC2(Cc3ccccc3)CC2)nc(Nc2cccnc2Cl)n1 | HSA | 0 |
28,180,713 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc([N+](=O)[O-])cn1 | NCc1nc2c(s1)CCCCC2 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nc4c(s3)CCCCC4)nc(Nc3ccc([N+](=O)[O-])cn3)n2)c1 | BRD4 | 0 |
31,086,690 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.NCC=C(Cl)Cl | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(NCC=C(Cl)Cl)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
199,607,885 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | Nc1nc2ccccc2[nH]1 | COc1c(F)cc(Nc2nc(Nc3nc4ccccc4[nH]3)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)cc1F | sEH | 0 |
100,613,332 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | CN1CCN(C(=O)CCN)CC1 | Cc1cc([N+](=O)[O-])c(Nc2nc(NCCC(=O)N3CCN(C)CC3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc1Cl | HSA | 0 |
70,895,209 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | CC1(F)CCN(CCN)C1.Cl.Cl | COc1ccncc1CN | COc1ccncc1CNc1nc(NCCN2CCC(C)(F)C2)nc(N[C@@H](CCC(=O)OC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
202,806,335 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | CN1CCO[C@@H](CNc2nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | sEH | 0 |
37,558,875 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1ncc[nH]1 | Cc1cc(N)ccc1F | COc1ccc([C@H](Nc2nc(NCc3ncc[nH]3)nc(Nc3ccc(F)c(C)c3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
265,846,403 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Nc1cc(CO)ccn1 | C=CCSCCNc1nc(Nc2cc(CO)ccn2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 0 |
234,879,683 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCc1cc(F)c(Cl)cc1F | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])C1CN(c2nc(NCc3cc(F)c(Cl)cc3F)nc(Nc3n[nH]c4cc(F)ccc34)n2)C1 | sEH | 0 |
268,542,903 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Cc1ccc(N)c(CO)c1 | Cc1ccc(Nc2nc(NCC(=O)NC3(C#N)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)c(CO)c1 | BRD4 | 0 |
194,839,097 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cl.NCCNC(N)=O | NC(=O)NCCNc1nc(Nc2ccc(C(=O)N[Dy])cn2)nc(Nc2ccc(F)cc2CO)n1 | sEH | 0 |
4,787,018 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(N)s1 | NCC1(CO)CC=CC1 | C#CC[C@H](Nc1nc(NCC2(CO)CC=CC2)nc(Nc2ncc(C)s2)n1)C(=O)N[Dy] | sEH | 0 |
14,762,868 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.NCCCOc1cccc(F)c1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | CC(C)(C)OC(=O)N1CCN(c2nc(NCCCOc3cccc(F)c3)nc(NCc3nnc(C4CCOC4)[nH]3)n2)C1C(=O)N[Dy] | BRD4 | 0 |
169,015,686 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCC3CCC4(CC4)CN3C)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c(C)s1 | BRD4 | 0 |
111,577,846 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(CNc1nc(NC(=N)CCCN)nc(N[C@H](C(=O)N[Dy])C2CC2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | HSA | 0 |
25,614,040 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)cc1 | HSA | 0 |
160,564,657 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cl.NCc1nc2cc(F)ccc2o1 | Cc1ccnc(Cl)c1Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1 | HSA | 0 |
176,545,147 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCCC(C)S(C)=O)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | HSA | 0 |
172,021,808 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1cncc(Cl)n1 | O=C(N[Dy])c1cnc(Cl)cc1Nc1nc(Nc2ccc3ncoc3c2)nc(Nc2cncc(Cl)n2)n1 | sEH | 0 |
278,781,652 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2cc(Br)ccc2c1 | Nc1cc[nH]c(=O)c1 | O=C(Cc1ccc(Nc2nc(Nc3cc[nH]c(=O)c3)nc(Nc3ccc4cc(Br)ccc4c3)n2)cc1)N[Dy] | HSA | 0 |
12,529,195 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(F)(F)C(F)(F)F | Cc1cnc(N)s1 | Cc1cnc(Nc2nc(NCC(F)(F)C(F)(F)F)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)s1 | HSA | 0 |
76,773,269 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(O)CCN | CC(O)CCNc1nc(NCc2cncc(F)c2)nc(NC2(C(=O)N[Dy])CCC2)n1 | sEH | 0 |
183,835,512 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | COC(=O)c1ccc(N)cc1OC | COC(=O)c1ccc(Nc2nc(NCc3cc(=O)c(O)co3)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)cc1OC | BRD4 | 0 |
52,337,860 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | Cl.Cl.NCc1cc(=O)nc[nH]1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cc(=O)nc[nH]2)nc(NCC(C)(C)CCS(C)(=O)=O)n1 | HSA | 0 |
38,959,150 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1OC(F)F | Cc1cc(N)n[nH]1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cccnc2OC(F)F)nc(Nc2cc(C)[nH]n2)n1 | HSA | 0 |
76,673,079 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | NCCCCN1CCCC1 | Cc1ccccc1-c1csc(Nc2nc(NCCCCN3CCCC3)nc(NC3(C(=O)N[Dy])CCC3)n2)n1 | BRD4 | 0 |
82,720,591 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccncn3)nc(Nc3nc4cc(Br)ccn4n3)n2)CC1 | HSA | 0 |
263,172,365 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)n1 | sEH | 0 |
64,085,254 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(Cl)c(F)c1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(Nc3ccc(Cl)c(F)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c1 | HSA | 0 |
156,917,712 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCc2nnc(C(C)(C)C)s2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
184,454,593 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | NCC1CCC(F)(F)CC1 | Cc1c(CNc2nc(NCC3CCC(F)(F)CC3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)oc2ccc(F)cc12 | HSA | 0 |
246,393,506 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(Nc3ccc(C)c(C(=O)OC)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)ccc1C | sEH | 0 |
132,321,340 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cc1ccc(F)c(N)c1 | Cc1ccc(F)c(Nc2nc(NCc3ccc[n+]([O-])c3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | HSA | 0 |
228,744,246 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCc5nc6c(s5)CCC6)nc(Nc5nc(Cl)ncc5Cl)n4)[nH]c(=O)c3n2)cc1 | BRD4 | 0 |
258,271,480 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CC1(C)CC(CCN)C(=O)N1.Cl | Nc1ncnc2[nH]ncc12 | CC1(C)CC(CCNc2nc(Nc3ncnc4[nH]ncc34)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)C(=O)N1 | HSA | 0 |
42,515,665 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | CC(C)(C#N)c1ccc(N)cc1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CSc1ncc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(Nc3ccc(C(C)(C)C#N)cc3)n2)c(C(=O)N[Dy])n1 | HSA | 0 |
6,671,572 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCn1cc2cc(N)ccc2n1 | CCOC(=O)c1coc(N)n1 | C=CCC(Nc1nc(Nc2ccc3nn(CC)cc3c2)nc(Nc2nc(C(=O)OCC)co2)n1)C(=O)N[Dy] | HSA | 0 |
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