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 |
|---|---|---|---|---|---|---|
137,548,100 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NCc2c(F)cccc2OC)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | sEH | 0 |
122,612,804 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)C1CCC1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCCCNC(=O)C2CCC2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 0 |
172,203,300 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | Nc1ccc(O)cc1C(F)(F)F | CC(O)CCNc1nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])nc(Nc2ccc(O)cc2C(F)(F)F)n1 | BRD4 | 0 |
267,750,962 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccncn1 | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(NCc3ccncn3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)n(-c2ccccc2)n1 | sEH | 0 |
245,778,644 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | CS(=O)(=O)NC(=O)CCN.Cl | CS(=O)(=O)NC(=O)CCNc1nc(NCc2ccnc(C(N)=O)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 0 |
180,906,794 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Nc1n[nH]c2cc(Cl)ccc12 | CC(CNc1nc(Nc2ccc(Br)cc2C(=O)N[Dy])nc(Nc2n[nH]c3cc(Cl)ccc23)n1)OC(C)(C)C | sEH | 0 |
1,421,162 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(Br)cncc1CN.Cl.Cl | Cl.NCC(=O)NC1CCC1 | C#CC[C@@H](Nc1nc(NCC(=O)NC2CCC2)nc(NCc2cncc(Br)c2C)n1)C(=O)N[Dy] | sEH | 0 |
28,756,845 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)oc1C.Cl.Cl | Nc1nccc(=O)[nH]1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2nc(C)c(C)o2)nc(Nc2nccc(=O)[nH]2)n1 | BRD4 | 0 |
141,114,613 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(NCC3CNC(=O)C3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)CC1=O | HSA | 0 |
21,519,878 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccn1 | CC(C)(C)c1cc(N)n[nH]1 | CCCCC(Nc1nc(NCc2ccccn2)nc(Nc2cc(C(C)(C)C)[nH]n2)n1)C(=O)N[Dy] | sEH | 0 |
142,271,670 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.NCc1cc(=O)[nH]c2ccccc12 | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(NCc2cc(=O)[nH]c3ccccc23)n1 | BRD4 | 0 |
292,943,062 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(Nc2ccc3c(c2)OCCCO3)n1 | HSA | 0 |
159,993,874 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4cc(Br)cc(C(=O)N[Dy])c4)nc(Nc4ccc(O)cn4)n3)sc2c1 | HSA | 0 |
119,992,083 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4cccc(CN5CCN(C)CC5)c4)nc(N[C@H](Cc4ccc(C(F)(F)F)cc4)C(=O)N[Dy])n3)c2cc1OC | BRD4 | 0 |
101,922,371 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
110,945,647 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(Nc3cc(=O)[nH]c(=O)[nH]3)nc(Nc3ccc(F)cc3F)n2)C1 | HSA | 0 |
277,298,535 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(NCC3CCOC4(CCOCC4)C3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)c1 | BRD4 | 0 |
13,637,882 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CC2CC1C1CC21 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(NCC4CC5CC4C4CC54)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n3)ccc12 | sEH | 0 |
132,922,328 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | C=C1CCC(CN)CC1.Cl | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | C=C1CCC(CNc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)CC1 | sEH | 0 |
127,747,432 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | NCc1ccc(CN2CCCC2=O)cc1 | COc1ccccc1-c1nnc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)s1 | HSA | 0 |
12,885,043 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cn2ccnc2)cc1 | CCON(C)C(=O)CN.Cl | CCON(C)C(=O)CNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
828,220 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Nc1ncc(Cl)nc1Cl | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cccnc2)nc(Nc2ncc(Cl)nc2Cl)n1 | HSA | 0 |
147,717,872 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | Nc1ccc2nccnc2c1Br | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2ccc3nccnc3c2Br)n1 | sEH | 0 |
210,764,277 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)n1 | BRD4 | 0 |
70,816,185 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | C#CCOc1ccc(CN)cc1.Cl | CCS(=O)CCN.Cl | C#CCOc1ccc(CNc2nc(NCCS(=O)CC)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
168,290,472 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(NCC(F)(F)C3CC3)n2)c1 | BRD4 | 0 |
69,014,251 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc(N)ncc1[N+](=O)[O-] | N#Cc1cnn(-c2ccccc2)c1N | Cc1cc(Nc2nc(Nc3c(C#N)cnn3-c3ccccc3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)ncc1[N+](=O)[O-] | HSA | 0 |
53,390,362 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | C=C(C)C(=O)NCCN.Cl | Cc1ccc(N)c(CO)c1 | C=C(C)C(=O)NCCNc1nc(Nc2ccc(C)cc2CO)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | HSA | 0 |
276,485,207 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)cc1Cl | sEH | 0 |
195,592,635 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Nc1ccc2nccnc2c1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3CCOC4(CCOCC4)C3)nc(Nc3ccc4nccnc4c3)n2)cn1 | BRD4 | 0 |
154,957,413 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C(CN)N2CCOCC2)cc1OC | NCCC1CCOC1 | COc1ccc(C(CNc2nc(NCCC3CCOC3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)N2CCOCC2)cc1OC | BRD4 | 0 |
42,352,343 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc2c(c1)CC(=O)N2 | Nc1ccc2ncccc2c1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)nc(Nc3ccc4ncccc4c3)n2)c1 | sEH | 0 |
281,372,376 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(CN)cn1.Cl.Cl | Cn1cc(CN)cn1 | COc1cnc(CNc2nc(NCc3cnn(C)c3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
243,342,821 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Nc1nc(F)cc(F)n1 | Cc1ccc(Nc2nc(Nc3nc(F)cc(F)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cc1Br | sEH | 0 |
29,778,864 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | CN(C)c1ncccc1CN.Cl.Cl | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2cccnc2N(C)C)nc(Nc2ccc(O)c(C)c2)n1 | BRD4 | 0 |
88,907,399 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCc3ncon3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)cc1CN1CCOCC1 | sEH | 0 |
68,853,079 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC1(CN)CCC1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCC2(OC)CCC2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | HSA | 0 |
137,499,383 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | NCCS(=O)Cc1ccccc1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)nn1 | sEH | 0 |
62,254,189 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CN1CCN(CCN)CC1 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCCN4CCN(C)CC4)nc(N[C@H](Cc4cn(C)c5ccccc45)C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | HSA | 0 |
157,633,221 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)nn1 | BRD4 | 0 |
55,335,398 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Cl.NCC1CC2(C1)CC2(F)F | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCC2CC3(C2)CC3(F)F)nc(Nc2cc(Cl)nc(Cl)n2)n1 | sEH | 0 |
138,976,490 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | Nc1cnc(Cl)c(Cl)c1 | NC(=O)NCCNc1nc(Nc2cnc(Cl)c(Cl)c2)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | sEH | 0 |
180,026,139 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Nc1ccc(N2CCOCC2=O)cc1 | COc1ccc(Cl)c(Nc2nc(Nc3ccc(N4CCOCC4=O)cc3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)c1 | BRD4 | 0 |
176,606,694 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | CC1CN(c2cc(CN)ccn2)CCO1 | CCOC(=O)c1csc(Nc2nc(NCc3ccnc(N4CCOC(C)C4)c3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
265,368,762 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(NCCn3cnc4sccc4c3=O)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)n1 | BRD4 | 0 |
62,884,203 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | NCC[C@@H]1COC[C@H]1O | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cn1cc(C[C@@H](Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(NCc3nc4c(F)c(F)ccc4[nH]3)n2)C(=O)N[Dy])c2ccccc21 | BRD4 | 0 |
66,169,629 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1c[nH]c2ccccc12 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3c[nH]c4ccccc34)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 0 |
190,622,944 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Nc1n[nH]c2ncccc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ncc(Cl)c(Cl)n3)nc(Nc3n[nH]c4ncccc34)n2)c(Cl)c1 | HSA | 0 |
234,537,568 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COc1ncc(N)cn1 | COCOCCCN | COCOCCCNc1nc(Nc2cnc(OC)nc2)nc(N2CC(C(=O)N[Dy])C2)n1 | HSA | 0 |
278,933,062 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | NCc1sncc1Br | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCc3sncc3Br)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
188,918,677 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cc1ncc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)cc1Br | HSA | 0 |
47,772,496 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1 | HSA | 0 |
251,224,358 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Nc1c(F)cccc1F | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(Nc2c(F)cccc2F)n1)N[Dy] | sEH | 0 |
179,169,694 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Nc1cccc(N2CCOCC2)c1 | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2cccc(N3CCOCC3)c2)n1 | HSA | 0 |
149,527,440 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | COc1ccc(O)c(Nc2nc(NCCn3cc(C4CC4)nn3)nc(Nc3c(F)cc(C(=O)N[Dy])cc3F)n2)c1 | BRD4 | 0 |
38,038,951 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cccc2ocnc12 | NCC1(CO)CCOC1 | COc1ccc([C@H](Nc2nc(NCC3(CO)CCOC3)nc(Nc3cccc4ocnc34)n2)C(=O)N[Dy])cc1 | HSA | 0 |
160,715,279 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | CC1(CN)CCC2(CC1)OCCO2 | CC1(CNc2nc(NCC3CC4CC3C3CC43)nc(Nc3cc(Br)ccc3C(=O)N[Dy])n2)CCC2(CC1)OCCO2 | sEH | 0 |
237,795,366 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COc1cnc(N)cn1 | Cc1cc(N)n(-c2ccccc2)n1 | COc1cnc(Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3cc(C)nn3-c3ccccc3)n2)cn1 | BRD4 | 0 |
35,960,364 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | C=C(C)COCCN.Cl | Nc1nccnc1Cl | C=C(C)COCCNc1nc(Nc2ccc(OC)cc2C(=O)N[Dy])nc(Nc2nccnc2Cl)n1 | BRD4 | 0 |
224,866,921 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | COC(=O)c1cscc1N.Cl | COC(=O)c1cscc1Nc1nc(Nc2ccc([N+](=O)[O-])c(C)n2)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | HSA | 0 |
262,153 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | COc1cnc(CN)cn1.Cl.Cl | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(OC)c(C#N)c2)nc(NCc2cnc(OC)cn2)n1 | HSA | 0 |
37,822,620 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCNC(=O)c1cccnc1 | CN(CCN)C1CCOCC1 | COc1ccc([C@H](Nc2nc(NCCNC(=O)c3cccnc3)nc(NCCN(C)C3CCOCC3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
125,049,560 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3cc(Cl)ccc3F)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)n[nH]1 | sEH | 0 |
83,479,468 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | Nc1cc(F)c(F)cc1Br | Cn1cc(-c2ccccc2CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(F)c(F)cc3Br)n2)cn1 | HSA | 0 |
118,730,423 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2nccnc2Br)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
90,016,428 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | CC(O)(CN)CN1CCOCC1 | Cn1ccc2cc(Nc3nc(NCC(C)(O)CN4CCOCC4)nc(N[C@@H](CCC4CCCCC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
102,554,031 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | CN1C(=O)Cc2cc(CNc3nc(Nc4nc(-c5ccc(Cl)c(Cl)c5)cs4)nc(N[C@@H](Cc4ccccc4F)C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
39,798,100 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCC1CNC(=O)C1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | COc1cccc(Nc2nc(NCC3CNC(=O)C3)nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c1C(=O)N[Dy] | HSA | 0 |
26,626,824 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCc1nccn1C(F)F | Nc1cc(F)cc(F)c1 | COC(=O)CC(Nc1nc(NCCc2nccn2C(F)F)nc(Nc2cc(F)cc(F)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
236,368,284 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(Nc2nc(Cl)cc(Cl)n2)nc(Nc2ncc(-c3ccccc3)s2)n1 | BRD4 | 0 |
207,535,932 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1ncnc2[nH]ncc12 | Cn1nnc(CNc2nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)nc(Nc3ncnc4[nH]ncc34)n2)c1C(F)F | BRD4 | 0 |
111,940,342 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | COc1cnc(N)cn1 | COc1cnc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)cn1 | HSA | 0 |
22,247,019 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.Cl.NCC(=O)NCCN1CCOCC1 | CC1CCc2nc(CN)sc2C1 | CCOc1cc(Nc2nc(NCC(=O)NCCN3CCOCC3)nc(NCc3nc4c(s3)CC(C)CC4)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
194,645,041 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(Nc3ccc(C(=O)N[Dy])cn3)nc(Nc3cc(C#N)ccn3)n2)c1 | HSA | 0 |
164,953,029 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Nc1cccnc1[N+](=O)[O-] | Cc1nccnc1Nc1nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)nc(Nc2cccnc2[N+](=O)[O-])n1 | BRD4 | 0 |
190,407,754 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Cl.Cl.NCC#Cc1cccnc1 | O=C(N[Dy])c1ccc(Nc2nc(NCC#Cc3cccnc3)nc(NCc3cnn(Cc4ccccc4)c3)n2)c(Cl)c1 | HSA | 0 |
231,126,871 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | HSA | 0 |
201,481,850 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(Nc3cnc(Br)cn3)n2)c1F | sEH | 0 |
243,441,720 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCc2cc3n(n2)CCCO3)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1)N[Dy] | BRD4 | 0 |
65,362,319 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ncncc1Br | Cl.NCC1C=CCC1 | N#Cc1ccc(C[C@@H](Nc2nc(NCC3C=CCC3)nc(Nc3ncncc3Br)n2)C(=O)N[Dy])cc1 | sEH | 0 |
279,213,210 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | N#Cc1ccc(N)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4ccc(C#N)cc4)nc(N4CCCC[C@H]4C(=O)N[Dy])n3)n2)cc1 | BRD4 | 0 |
210,732,681 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | Nc1ccc2ncccc2c1 | O=C(CNc1nc(Nc2ccc3ncccc3c2)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1)Nc1nccs1 | BRD4 | 0 |
163,945,624 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCc3n[nH]c(=O)n3C)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)c1 | HSA | 0 |
46,736,063 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | CSSCCN.Cl | CSSCCNc1nc(Nc2cccc(CN3CCCCC3)c2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | sEH | 0 |
249,402,105 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Nc1ccc2nccnc2c1Br | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(Nc2cccnc2[N+](=O)[O-])nc(Nc2ccc3nccnc3c2Br)n1)N[Dy] | BRD4 | 0 |
23,028,865 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCn2cc(C3CC3)nn2)nc(NCC(=O)N2CCN(C)CC2)n1 | HSA | 0 |
1,708,126 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCNC(N)=O | Cl.NCc1cc(C(F)(F)F)co1 | C#CC[C@@H](Nc1nc(NCCNC(N)=O)nc(NCc2cc(C(F)(F)F)co2)n1)C(=O)N[Dy] | HSA | 0 |
78,688,029 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | Cc1cc(=O)oc2cc(N)ccc12 | COc1cc(CNc2nc(Nc3ccc4c(C)cc(=O)oc4c3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)c2ccccc2n1 | BRD4 | 0 |
192,768,643 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(N[Dy])c1ccc(Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(Nc3cnc(Cl)c(Cl)c3)n2)c(O)c1 | HSA | 0 |
244,138,704 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | NCc1ccccc1N1CCOCC1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4ccccc4N4CCOCC4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)nc2)CC1 | BRD4 | 0 |
22,311,092 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | N#CC1=C(N)CCC1 | CCOc1cc(Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(NC3=C(C#N)CCC3)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
143,750,095 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1cccc(N2CCOCC2)c1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(Nc2cccc(N3CCOCC3)c2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1 | HSA | 0 |
208,053,868 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | NCc1ccccc1CN1CCCC1=O | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4ccccc4CN4CCCC4=O)nc(Nc4ncc(Cl)c(Cl)n4)n3)c2O)c1 | HSA | 0 |
139,032,999 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCc4nnc5ncccn45)nc(Nc4c(C(=O)N[Dy])ccc5ccccc45)n3)ccc2N1 | BRD4 | 0 |
244,736,018 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | Nc1nc2cccc(Br)n2n1 | N#CC1=C(Nc2nc(Nc3nc4cccc(Br)n4n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)CCC1 | sEH | 0 |
52,474,240 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cc1cc(Cl)nnc1N | COC(=O)c1cc(Nc2nc(Nc3nnc(Cl)cc3C)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)ccc1F | HSA | 0 |
280,225,368 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | NCc1cccc(C(=O)N2CCCC2)c1 | COc1c(F)cc(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)cc1F | BRD4 | 0 |
177,495,414 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3cc(I)ccc3C(=O)N[Dy])nc(Nc3cccnc3Cl)n2)n1 | BRD4 | 0 |
45,227,246 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cl.NCc1ccc[nH]c1=O | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCc2ccc[nH]c2=O)nc(NCC2CC(C(N)=O)=NO2)n1 | sEH | 0 |
256,117,755 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | CCC(CN)Oc1ccccc1C.Cl | CC12CCC(CN)(C1)OC2.Cl | CCC(CNc1nc(NCC23CCC(C)(CO2)C3)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1)Oc1ccccc1C | BRD4 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.