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 |
|---|---|---|---|---|---|---|
178,925,631 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | NCc1cccs1 | COc1cc(Nc2nc(NCc3cccs3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
246,300,445 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCC3CCCC(C)O3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cc1CN1CCOCC1 | HSA | 0 |
115,871,281 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cc1ccc(Nc2nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)cc1Br | HSA | 0 |
124,413,968 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Nc1ccc2c(c1)CC(=O)N2 | COC1CCC(CCNc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
45,548,770 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | NCc1nc2c(s1)CCCC2 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCc2nc3c(s2)CCCC3)nc(Nc2ccc(-c3cnco3)cc2)n1 | HSA | 0 |
216,339,592 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)CCC1 | HSA | 0 |
138,741,479 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | Cl.NCCOC1CCS(=O)(=O)C1 | Cc1cc(O)cc(C)c1Nc1nc(NCCOC2CCS(=O)(=O)C2)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | sEH | 0 |
273,302,511 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)nn1 | BRD4 | 0 |
247,861,090 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | HSA | 0 |
50,126,216 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | CN(C)C(=O)C1CCC(CN)O1.Cl | C=C1CCC(CNc2nc(NCC3CCC(C(=O)N(C)C)O3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)CC1 | sEH | 0 |
13,018,181 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2ccccc2Cl)cs1 | Nc1cc(Cl)nc(Cl)n1 | CC(C)(C)OC(=O)CC(Nc1nc(Nc2cc(Cl)nc(Cl)n2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1)C(=O)N[Dy] | sEH | 0 |
207,348,930 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3nc(C)cc(C)n3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)nc1C | BRD4 | 0 |
166,413,763 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | NCc1noc2c1COCC2 | O=C(N[Dy])c1ccc(C(F)(F)F)c(Nc2nc(NCc3cccc4c3OCO4)nc(NCc3noc4c3COCC4)n2)c1 | HSA | 0 |
59,827,608 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | N#Cc1cncnc1N | Cc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ncncc2C#N)nc(Nc2cccc3ncccc23)n1 | BRD4 | 0 |
220,718,533 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(N[Dy])c1cncc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)n2)n1 | HSA | 0 |
8,257,847 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCn1cnnn1 | Cc1nc(CCN)sc1C | C=CCC[C@@H](Nc1nc(NCCc2nc(C)c(C)s2)nc(NCCn2cnnn2)n1)C(=O)N[Dy] | sEH | 0 |
230,317,602 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | NCc1nc2ccccc2s1 | Cc1ncccc1Nc1nc(NCc2nc3ccccc3s2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | BRD4 | 0 |
79,277,427 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | Nc1cc(Cl)nnc1Cl | O=C(N[Dy])C1(Nc2nc(NCc3ccncn3)nc(Nc3cc(Cl)nnc3Cl)n2)CCCCC1 | BRD4 | 0 |
288,453,390 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(NCc2ccnc(-n3cncn3)c2)n1 | BRD4 | 0 |
282,892,839 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cc1ccc(N)cc1Br | Cc1ccc(Nc2nc(Nc3cnc(C#N)c(C(F)(F)F)c3)nc(N3CSC[C@H]3C(=O)N[Dy])n2)cc1Br | BRD4 | 0 |
224,449,705 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Nc1cc(Br)ccn1 | C=CCSCCNc1nc(Nc2cc(Br)ccn2)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | HSA | 0 |
239,297,257 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | N#Cc1cc(N)ccc1F | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(Nc2ccc(F)c(C#N)c2)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
104,168,766 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2nnc3ncccn23)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | BRD4 | 0 |
267,579,703 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCc2csc(=O)[nH]2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | HSA | 0 |
176,667,126 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC(=O)NCCN2CCOCC2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
25,054,155 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1noc2ccc(F)cc12 | NCc1nccs1 | CCc1cccc(Nc2nc(NCc3nccs3)nc(Nc3noc4ccc(F)cc34)n2)c1C(=O)N[Dy] | BRD4 | 0 |
131,119,881 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cc1ncccc1N | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(Nc4cccnc4C)nc(N[C@H]4CC[C@@H](C(=O)N[Dy])C4)n3)n2)cc1 | BRD4 | 0 |
129,660,808 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(Nc2cccc(NC(C)=O)n2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
93,131,501 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | CSC1(CN)CCOCC1.Cl | CSC1(CNc2nc(NCc3nnn(C)c3C(F)F)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)CCOCC1 | sEH | 0 |
191,963,923 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(NCC2(OC)CCC2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | HSA | 0 |
60,838,648 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc(F)cn1 | Nc1ncc([N+](=O)[O-])cn1 | Cc1cccc(Nc2nc(Nc3ccc(F)cn3)nc(Nc3ncc([N+](=O)[O-])cn3)n2)c1C(=O)N[Dy] | HSA | 0 |
75,868,071 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cn1cncc1C(CNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(NC2(C(=O)N[Dy])CC2)n1)N1CCCC1 | BRD4 | 0 |
218,549,039 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cn1cncc1C(CN)N1CCCC1 | Cn1cncc1C(CNc1nc(NCc2ccnc(C(N)=O)c2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1)N1CCCC1 | sEH | 0 |
237,083,806 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCc1ncon1 | C=CCOCCN | C=CCOCCNc1nc(NCc2ncon2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | HSA | 0 |
85,472,468 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cl.NCc1noc(C2CCOCC2)n1 | O=C(N[Dy])[C@H](Nc1nc(NCc2ccc[n+]([O-])c2)nc(NCc2noc(C3CCOCC3)n2)n1)C1CCCC1 | sEH | 0 |
202,669,203 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | NCC1CS(=O)(=O)c2ccccc21 | CC(=O)c1cccc(Nc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
166,352,013 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | NCCC1CCOC1 | O=C(N[Dy])c1ccc(C(F)(F)F)c(Nc2nc(NCCC3CCOC3)nc(NCC3CCC(F)(F)CC3)n2)c1 | BRD4 | 0 |
250,391,595 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | NCc1ccc(F)nc1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2ccc(F)nc2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)N[Dy] | BRD4 | 0 |
275,816,389 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cs1 | NC/C=C/Br | COC(=O)c1cc(Nc2nc(NC/C=C/Br)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)cs1 | HSA | 0 |
140,525,201 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | NCc1nc2c(s1)CCCCC2 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCc2nc3c(s2)CCCCC3)nc(Nc2nccnc2Br)n1 | sEH | 0 |
225,313,388 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | sEH | 0 |
210,391,194 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Cc1cc(Cl)nnc1N | CCON(C)C(=O)CNc1nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)nc(Nc2nnc(Cl)cc2C)n1 | BRD4 | 0 |
72,903,873 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2cccc3ocnc23)n1 | BRD4 | 0 |
177,895,710 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
167,129,078 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cc1nccn1-c1ncccc1CNc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | sEH | 0 |
185,615,038 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(N)c1Cl | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | Cc1cccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(F)c3)nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)n2)c1Cl | HSA | 0 |
38,247,491 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Nc1ccc(F)cc1F | CCOC(CNc1nc(Nc2ccc(F)cc2F)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1)CN(C)C | sEH | 0 |
286,368,712 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | N#Cc1cccc(N)n1 | N#Cc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)n1 | HSA | 0 |
69,998,540 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1ccc(N)cn1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2ccc(OC)nc2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1 | sEH | 0 |
45,355,766 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cn1ccc2cc(Nc3nc(Nc4cccc5c(=O)[nH][nH]c(=O)c45)nc(N4CCC[C@@]4(C)C(=O)N[Dy])n3)ccc21 | sEH | 0 |
60,375,540 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1sc(N)c(C#N)c1C | COc1ccc(N)nc1 | COc1ccc(Nc2nc(Nc3cccc(C)c3C(=O)N[Dy])nc(Nc3sc(C)c(C)c3C#N)n2)nc1 | BRD4 | 0 |
237,444,396 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1nc(-c2ccc(Cl)cc2)cs1 | NCc1cn(C(F)F)c2ccccc12 | O=C(CC(Nc1nc(NCc2cn(C(F)F)c3ccccc23)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 0 |
22,751,989 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1ccc2c(c1)OCO2 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2ccc3c(c2)OCO3)nc(Nc2cc(OCC)c(C(=O)N[Dy])cc2Cl)n1 | HSA | 0 |
30,198,834 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)n1 | BRD4 | 0 |
193,905,719 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3nccc(-c4cccnc4)n3)n2)c(OC(F)(F)F)c1 | sEH | 0 |
273,590,604 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CCn1cc2cc(N)ccc2n1 | CC1(C)CC(CN)C(C)(C)O1 | CCn1cc2cc(Nc3nc(NCC4CC(C)(C)OC4(C)C)nc(N[C@@H](CC(=O)N[Dy])c4ccc(F)cc4)n3)ccc2n1 | BRD4 | 0 |
172,326,137 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Nc1cccnc1F | COC(=O)c1cccc(Nc2nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])nc(Nc3cccnc3F)n2)n1 | sEH | 0 |
221,439,305 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | COc1ccc(O)c(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3cnccc3C(=O)N[Dy])n2)c1 | sEH | 0 |
182,201,967 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | C=CCOCCCN | C=CCOCCCNc1nc(NCc2ccc(OC)c(C#N)c2)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1 | BRD4 | 0 |
227,104,453 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)cc1Cl | HSA | 0 |
219,533,844 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | NCc1cnc(-c2ccccc2)o1 | NC(=O)C(F)(F)CNc1nc(NCc2cnc(-c3ccccc3)o2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
147,259,162 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | Cc1cc(N)n(C(C)C)n1 | COC(=O)c1ccc(Nc2nc(Nc3c(Cl)cccc3C(=O)N[Dy])nc(Nc3cc(C)nn3C(C)C)n2)cc1O | HSA | 0 |
214,970,153 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | NC/C=C/Br | Cc1cc(C#N)c(Nc2nc(NC/C=C/Br)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)s1 | sEH | 0 |
157,104,010 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | Cc1n[nH]c(N)c1C | COCCNC(=O)CNc1nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])nc(Nc2[nH]nc(C)c2C)n1 | HSA | 0 |
116,225,612 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(NCC23CCCC(CO2)C3)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | sEH | 0 |
10,678,181 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCCC2)ccn1 | COC(=O)c1cc(Cl)ccc1N | C=CC[C@H](Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(Nc2ccc(Cl)cc2C(=O)OC)n1)C(=O)N[Dy] | sEH | 0 |
196,024,318 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(C(=O)N[Dy])nc4)nc(Nc4ccnc(Cl)c4)n3)ccc2[nH]1 | HSA | 0 |
116,243,198 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(NCCC4OCCc5ccccc54)nc(N[C@H](CC4CCCC4)C(=O)N[Dy])n3)ccc12 | sEH | 0 |
54,301,328 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccc(F)cn1 | Nc1cnc(Cl)c(Cl)c1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cnc(Cl)c(Cl)c3)nc(Nc3ccc(F)cn3)n2)c1C | sEH | 0 |
114,072,821 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCCN2CC3CCC2C3)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
238,324,073 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | NCc1ccccc1N1CCOCC1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(NCC3(CC(=O)N[Dy])CCCCC3)n2)cc1Cl | sEH | 0 |
136,297,001 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | CCOC(CNc1nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1)CN(C)C | sEH | 0 |
42,001,420 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Cc1cc(N)cc(F)c1 | Cc1cc(F)cc(Nc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
187,216,963 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)nc(Nc3ccc(F)cn3)n2)n1 | HSA | 0 |
88,528,377 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Cn1nccc1N | COc1cnc(CNc2nc(Nc3ccnn3C)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
205,977,949 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Cl.Nc1ncns1 | CC(O)(CNc1nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)nc(Nc2ncns2)n1)CN1CCOCC1 | HSA | 0 |
292,897,652 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | COc1ccncc1CN | COc1ccncc1CNc1nc(Nc2ccc(F)nc2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
15,287,579 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | CC(C)(C)c1nnc(CN)s1.Cl | CN1CC(CN)CC1=O | CN1CC(CNc2nc(NCc3nnc(C(C)(C)C)s3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)CC1=O | sEH | 0 |
74,008,549 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccncn3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1 | HSA | 0 |
222,978,286 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)nc(NC3COC3)n2)nc1C | HSA | 0 |
262,254,911 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(C[C@@H]1CCCN1c1nc(NCCc2ccncc2F)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1)N[Dy] | sEH | 0 |
129,831,176 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cc1nn(C)c2ncc(CN)cc12.Cl | COC(=O)c1cccc(Nc2nc(NCc3cnc4c(c3)c(C)nn4C)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)n1 | sEH | 0 |
11,857,998 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc2c(c1)OCCCO2 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | CC(=O)c1ccc(C[C@H](Nc2nc(Nc3ccc4c(c3)OCCCO4)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
240,864,502 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Nc1nc2c(s1)CCCC2 | CCC(CNc1nc(Nc2nc3c(s2)CCCC3)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1)Oc1ccccc1C | HSA | 0 |
166,913,260 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | COc1c(N)cccc1F | COCc1ccc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3Cl)nc(Nc3cccc(F)c3OC)n2)cc1 | HSA | 0 |
284,096,637 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | Nc1nc(-c2ccccc2Cl)cs1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCc2ccncn2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1 | BRD4 | 0 |
12,821,791 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1c(F)cccc1F | NCc1sncc1Br | CC(C)(C)OC(=O)CC(Nc1nc(NCc2sncc2Br)nc(Nc2c(F)cccc2F)n1)C(=O)N[Dy] | HSA | 0 |
280,436,693 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | CSc1ccc(CN)cc1C#N.Cl | CSc1ccc(CNc2nc(Nc3nccnc3C)nc(N3CCC[C@H]3C(=O)N[Dy])n2)cc1C#N | sEH | 0 |
229,604,847 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CN1CCCC1=O | NCc1sncc1Br | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(NCc2sncc2Br)n1 | BRD4 | 0 |
62,817,571 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | N#Cc1ccnc(N)c1 | Nc1cc(C2CC2)[nH]n1 | Cn1cc(C[C@@H](Nc2nc(Nc3cc(C#N)ccn3)nc(Nc3cc(C4CC4)[nH]n3)n2)C(=O)N[Dy])c2ccccc21 | HSA | 0 |
292,562,634 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCC=C(Cl)Cl)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)sc1Br | BRD4 | 0 |
241,021,152 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cl.NCc1ccsc1C(F)(F)F | COc1cc(Nc2nc(NCc3ccsc3C(F)(F)F)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
42,216,174 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | COc1c(F)ccc(F)c1CN.Cl | COc1c(F)ccc(F)c1CNc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
51,867,286 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCc1csc(=O)[nH]1 | N#Cc1cnn(-c2ccccc2)c1N | Cc1cc(C)c(Nc2nc(NCc3csc(=O)[nH]3)nc(Nc3c(C#N)cnn3-c3ccccc3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
292,557,166 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(NCC3CNC(=O)C3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)nc1C | HSA | 0 |
130,174,914 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(NCc3nnn(C)c3C(F)F)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
9,373,491 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnoc1C1CC1 | Nc1ccc(-c2ccccc2)cn1 | C=CC[C@@H](Nc1nc(NCc2cnoc2C2CC2)nc(Nc2ccc(-c3ccccc3)cn2)n1)C(=O)N[Dy] | BRD4 | 0 |
43,516,470 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1nc(-c2ccc(F)cc2)cs1 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3nc(-c4ccc(F)cc4)cs3)nc(Nc3cnc(SC)nc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
159,326,666 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Nc1nccc(Cl)n1 | COc1ccc(Nc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3nccc(Cl)n3)n2)cc1Cl | sEH | 0 |
134,725,735 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCC(O)c2ccncc2)nc(NC2COC2)n1 | HSA | 0 |
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