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 |
|---|---|---|---|---|---|---|
98,351,078 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cl.NCC1OCCc2ccsc21 | COc1ncccc1Nc1nc(NCC2OCCc3ccsc32)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
249,495,620 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | CCOc1ccnc(N)c1 | C=C(Cl)CNc1nc(Nc2cc(OCC)ccn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 0 |
62,618,117 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(NCc4ncc[nH]4)nc(N[C@H](Cc4cn(C)c5ccccc45)C(=O)N[Dy])n3)CCCO2)cn1 | sEH | 0 |
16,891,024 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(F)(F)CC1CC1 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(NCC(F)(F)CC4CC4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)CCCO2)cn1 | HSA | 0 |
22,388,341 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.NCCCOc1cccc(F)c1 | Cc1ccc(C)c(CN)n1 | CCOc1cc(Nc2nc(NCCCOc3cccc(F)c3)nc(NCc3nc(C)ccc3C)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
64,126,102 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 0 |
149,561,192 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Cl.Cl.NCCc1nc2c(s1)COCC2 | CS(=O)(=O)NC1CCCC1CNc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | sEH | 0 |
230,903,763 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | NCc1ccsc1 | O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCc2ccsc2)nc(Nc2cncnc2)n1 | BRD4 | 0 |
26,899,303 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCC(F)(F)CC1 | Cl.NCC1CC2(C1)CC2(F)F | COC(=O)CC(Nc1nc(NCC2CCC(F)(F)CC2)nc(NCC2CC3(C2)CC3(F)F)n1)C(=O)N[Dy] | HSA | 0 |
144,894,127 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | C#CCOc1ccc(CNc2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)cc1 | HSA | 0 |
1,129,610 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)c1ocnc1CN.Cl | N#Cc1cncnc1N | C#CC[C@@H](Nc1nc(NCc2ncoc2C(C)(C)C)nc(Nc2ncncc2C#N)n1)C(=O)N[Dy] | sEH | 0 |
137,562,505 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | NCC1CCCn2ccnc21 | COc1cnc(Nc2nc(NCC3CCCn4ccnc43)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)nc1 | HSA | 0 |
235,888,958 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | NC(=O)CC1COC(CNc2nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)C1 | sEH | 0 |
154,270,465 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(NCc2cnoc2C2CC2)n1 | HSA | 0 |
200,177,845 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Nc1cnccn1 | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(Nc2cnccn2)n1 | HSA | 0 |
35,697,520 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | NCc1cn(C(F)F)c2ccccc12 | Cc1cccc(CCCN)n1 | COc1ccc(C[C@H](Nc2nc(NCCCc3cccc(C)n3)nc(NCc3cn(C(F)F)c4ccccc34)n2)C(=O)N[Dy])cc1OC | HSA | 0 |
146,350,224 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cl.NCCNC(N)=O | Cc1cc(Nc2nc(NCCNC(N)=O)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)ccc1O | BRD4 | 0 |
168,406,361 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | NCC1CN2CCN1CC2 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCCc3ccno3)nc(NCC3CN4CCN3CC4)n2)c1 | sEH | 0 |
25,304,438 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COc1cc(F)ccc1N | Cl.NCc1cccc2cc[nH]c12 | COc1cc(F)ccc1Nc1nc(NCc2cccc3cc[nH]c23)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
261,244,867 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cc(F)c(F)c(F)c1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@@H](Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cc(F)c(F)c(F)c2)n1)c1cccs1)N[Dy] | HSA | 0 |
210,243,599 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Nc1cnc(Cl)cn1 | O=C(N[Dy])c1cccc(Nc2nc(Nc3cnc(Cl)cn3)nc(Nc3ncc([N+](=O)[O-])cn3)n2)c1 | sEH | 0 |
50,825,875 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)sc1C | HSA | 0 |
121,811,103 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Nc1ncnc2c1ncn2C1CCCCO1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccc(-n3cccc3)cc2)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1 | BRD4 | 0 |
30,283,024 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cn1ccc(N)n1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2ccn(C)n2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | HSA | 0 |
271,651,303 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | NCc1cccc(C(F)(F)F)n1 | Cc1cc(Nc2nc(NCc3cccc(C(F)(F)F)n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)ncc1Cl | HSA | 0 |
286,203,276 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | O=C(CCNc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1)NC1CCCC1 | BRD4 | 0 |
65,947,337 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC1CNC(=O)C1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(NCC3CNC(=O)C3)n2)cc1 | sEH | 0 |
164,067,225 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(NCc3ccc[nH]3)n2)c1 | BRD4 | 0 |
229,305,988 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Cl.NCCNC(=O)c1ccccc1F | O=C(NCCNc1nc(NCc2ncc[nH]2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1)c1ccccc1F | HSA | 0 |
178,327,732 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(NCC3(O)CCSC3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)c(C)[nH]1 | HSA | 0 |
184,229,087 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1cccc(CN2CCCCC2)c1 | CCOC(=O)c1cnc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)cn1 | sEH | 0 |
55,805,256 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cc(CN)c(Br)cn1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1cc(CNc2nc(NCc3ccc(OC)c(CN4CCOCC4)c3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)c(Br)cn1 | BRD4 | 0 |
54,739,265 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Cc1cccc2oc(CCN)nc12.Cl.Cl | COc1ccc(Nc2nc(NCCc3nc4c(C)cccc4o3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cc1Cl | sEH | 0 |
155,899,641 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | COC(=O)c1cc(N)cs1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(Nc2csc(C(=O)OC)c2)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
125,435,131 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCC(=O)N3CCN(C)CC3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)sc1C | HSA | 0 |
24,457,234 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1cc(=O)nc[nH]1 | Nc1n[nH]c2cc(Cl)ccc12 | CCc1cccc(Nc2nc(NCc3cc(=O)nc[nH]3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)c1C(=O)N[Dy] | HSA | 0 |
258,388,111 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COC(=O)c1ccc(N)cc1O | Nc1cc(Cl)nnc1Cl | COC(=O)c1ccc(Nc2nc(Nc3cc(Cl)nnc3Cl)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1O | HSA | 0 |
262,747,843 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cl.Cl.NCc1ccc2scnc2c1 | COC(=O)c1cccc(Nc2nc(NCc3ccc4scnc4c3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)n1 | HSA | 0 |
186,648,892 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(Nc4ccc(C(=O)N[Dy])c([N+](=O)[O-])c4)nc(Nc4nc(C)cc(C)n4)n3)c2cc1OC | HSA | 0 |
171,475,446 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Nc1ncc(Cl)cc1Cl | Cc1cnc(Nc2nc(Nc3cc(Cl)ncc3C(=O)N[Dy])nc(Nc3ncc(Cl)cc3Cl)n2)s1 | BRD4 | 0 |
276,237,756 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | O=C(C[C@H]1CCCN1c1nc(NCCC[C@@H]2NC(=O)NC2=O)nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)n1)N[Dy] | BRD4 | 0 |
130,155,973 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | NCC(O)COc1cccc(Cl)c1Cl | O=C(N[Dy])[C@H]1CCC[C@@H]1Nc1nc(NCc2nc(-c3ccncc3)no2)nc(NCC(O)COc2cccc(Cl)c2Cl)n1 | HSA | 0 |
259,033,674 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | NCc1ccnc(-n2cncn2)c1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCc3ccnc(-n4cncn4)c3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)c1Cl | BRD4 | 0 |
44,708,979 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1ccc(F)cc1F | CC(C)(CCC#N)CNc1nc(Nc2ccc(F)cc2F)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | BRD4 | 0 |
2,793,961 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCNC(=O)c1ccn[nH]1 | Cc1nn(C)c2ncc(CN)cc12.Cl | C#CC[C@@](C)(Nc1nc(NCCNC(=O)c2ccn[nH]2)nc(NCc2cnc3c(c2)c(C)nn3C)n1)C(=O)N[Dy] | HSA | 0 |
93,961,794 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3cc(OC)ccc3O)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)nc1C | BRD4 | 0 |
9,578,977 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)nnc1Cl | CCn1nccc1CN | C=CC[C@@H](Nc1nc(NCc2ccnn2CC)nc(Nc2cc(Cl)nnc2Cl)n1)C(=O)N[Dy] | HSA | 0 |
177,808,996 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Nc1cc(F)c(F)cc1Br | COCOCCCNc1nc(Nc2cc(F)c(F)cc2Br)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1 | HSA | 0 |
169,783,356 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | NCC1CCC2CC2C1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCC2CCC3CC3C2)nc(Nc2ccc(F)cn2)n1 | BRD4 | 0 |
106,423,628 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(NCC3CC4(CC4)CO3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
129,907,096 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | CN1CCN(Cc2ccccc2N)CC1 | COc1ccc(Nc2nc(Nc3ccccc3CN3CCN(C)CC3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)cc1Cl | HSA | 0 |
102,897,701 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(=O)nc[nH]1 | Nc1cc(C2CC2)[nH]n1 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCc2cc(=O)nc[nH]2)nc(Nc2cc(C3CC3)[nH]n2)n1 | sEH | 0 |
126,643,702 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Nc1n[nH]c2c(F)c(F)ccc12 | COc1ccc(Nc2nc(Nc3n[nH]c4c(F)c(F)ccc34)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)cc1[N+](=O)[O-] | HSA | 0 |
183,575,065 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(NCC(=O)NC3CCC3)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)s1 | HSA | 0 |
2,813,398 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NC[C@@H]1CCCO1 | CCOC(=O)c1cnn(C)c1N | C#CC[C@@](C)(Nc1nc(NC[C@@H]2CCCO2)nc(Nc2c(C(=O)OCC)cnn2C)n1)C(=O)N[Dy] | HSA | 0 |
210,647,633 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nn1C | Cl.NCC1C=CCC1 | Cc1cc(Nc2nc(NCC3C=CCC3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)nn1C | sEH | 0 |
37,400,469 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(N)cc(F)c1 | CN1CCN(Cc2cccc(N)c2)CC1 | COc1ccc([C@H](Nc2nc(Nc3cc(C)cc(F)c3)nc(Nc3cccc(CN4CCN(C)CC4)c3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
129,489,941 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3ccc(OC(F)F)cc3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)ccc1Cl | sEH | 0 |
278,908,996 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Cn1ncc(C#N)c1N | C#Cc1cccc(Nc2nc(Nc3c(C#N)cnn3C)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
273,100,555 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCC3(CO)CC=CC3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)nn1 | HSA | 0 |
183,615,811 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cl.NCC(F)(F)C(F)(F)F | O=C(N[Dy])c1ccc(Nc2nc(NCC=C(Cl)Cl)nc(NCC(F)(F)C(F)(F)F)n2)cc1C(F)(F)F | HSA | 0 |
15,773,704 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.Cl.NCc1nccn1-c1ccccc1 | Cl.NCc1ccc[nH]c1=O | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCc3ccc[nH]c3=O)nc(NCc3nccn3-c3ccccc3)n2)[C@H](C(=O)N[Dy])C1 | HSA | 0 |
26,799,090 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc(Cl)s1 | CC(C)c1nc(N)sc1Br | COC(=O)CC(Nc1nc(NCc2cnc(Cl)s2)nc(Nc2nc(C(C)C)c(Br)s2)n1)C(=O)N[Dy] | BRD4 | 0 |
293,701,849 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | Cl.NCC1CCC2(CCC2)CO1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCCn2cnnn2)nc(NCC2CCC3(CCC3)CO2)n1 | HSA | 0 |
280,445,707 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(N3CCC[C@H]3C(=O)N[Dy])n2)c(Cl)n1 | HSA | 0 |
210,625,160 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Cc1nc(CN)sc1C | Cc1cc(F)ccc1Nc1nc(NCc2nc(C)c(C)s2)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | sEH | 0 |
83,981,579 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | CN1CC(CN)CC1=O | CCN1C(=O)C[C@H](CNc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NCC3CC(=O)N(C)C3)n2)[C@H]1c1ccncc1 | sEH | 0 |
252,695,079 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Nc1[nH]c(=O)ncc1F | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(Nc2nc(-c3ccc(Cl)cc3)cs2)nc(Nc2[nH]c(=O)ncc2F)n1)N[Dy] | BRD4 | 0 |
248,018,002 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)n1 | HSA | 0 |
75,797,360 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NC3(C(=O)N[Dy])CC3)n2)C1=O | sEH | 0 |
201,356,171 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | sEH | 0 |
191,587,737 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | COC(C)(CN)C1CC1 | COC(C)(CNc1nc(Nc2ccc(N3CCOCC3)cc2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1)C1CC1 | BRD4 | 0 |
10,358,482 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CC12CCC(CN)(C1)OC2.Cl | C=CC[C@H](Nc1nc(NCC23CCC(C)(CO2)C3)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1)C(=O)N[Dy] | HSA | 0 |
15,330,321 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | CC1(F)CCN(CCN)C1.Cl.Cl | NCc1nc2c(s1)CCCC2 | CC1(F)CCN(CCNc2nc(NCc3nc4c(s3)CCCC4)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)C1 | BRD4 | 0 |
180,471,732 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | N#Cc1ccc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
175,662,269 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C)nc1CN.Cl.Cl | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | COc1ccc(C)nc1CNc1nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)nc(Nc2cc(F)ccc2C(=O)N[Dy])n1 | sEH | 0 |
208,691,201 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Nc1nc2ccc(Cl)cc2o1 | O=C(NCCCNc1nc(Nc2nc3ccc(Cl)cc3o2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1)c1ccc(F)cc1 | sEH | 0 |
217,332,079 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(NCc2nnc3n2CCOCC3)nc(Nc2cccnc2C(=O)N[Dy])n1 | HSA | 0 |
290,160,529 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Cc1cc(F)cc(Nc2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
33,809,144 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC(C)(C)c1nnc(CN)s1.Cl | NCc1c(Br)cncc1Br | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nnc(C(C)(C)C)s3)nc(NCc3c(Br)cncc3Br)n2)c1 | sEH | 0 |
115,635,123 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | CN1CC(CN)CC1=O | CN1CCN(Cc2ccccc2Nc2nc(NCC3CC(=O)N(C)C3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
169,901,055 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1ncnc2c1ncn2C1CCCCO1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1 | BRD4 | 0 |
181,751,703 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(Nc3ccc(Cl)cn3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)cc1)c1ccco1 | BRD4 | 0 |
211,495,646 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | NCCc1ncc(Br)s1 | CCn1cc2cc(Nc3nc(NCCc4ncc(Br)s4)nc(Nc4cccc(Cl)c4C(=O)N[Dy])n3)ccc2n1 | sEH | 0 |
156,504,311 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(Nc4ccccc4C#N)nc(Nc4cc(-n5cccn5)ccc4C(=O)N[Dy])n3)(C1)OC2 | sEH | 0 |
163,102,929 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCCc1cc(=O)[nH][nH]1 | NCc1cnc(-c2ccccc2)s1 | O=C(O)c1cc(Nc2nc(NCCCc3cc(=O)[nH][nH]3)nc(NCc3cnc(-c4ccccc4)s3)n2)cc(C(=O)N[Dy])c1 | BRD4 | 0 |
81,181,702 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | Nc1ccc2c(c1)CNC2=O | NC(=O)CC1COC(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)C1 | HSA | 0 |
35,780,319 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1ccc(F)nc1 | Cl.NCc1cc(C(F)(F)F)co1 | COc1ccc(C[C@H](Nc2nc(NCc3cc(C(F)(F)F)co3)nc(Nc3ccc(F)nc3)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
119,854,563 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | CC(=O)Nc1cccc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)n1 | BRD4 | 0 |
189,836,875 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COC(CN)C1CCOC1 | COc1ccc(Nc2nc(NCC(OC)C3CCOC3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)cc1OC | HSA | 0 |
18,743,910 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCOCCCN | Cl.NC1CCC(=O)CC1 | COCOCCCNc1nc(NC2CCC(=O)CC2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 0 |
247,345,178 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCc3ncoc3C(C)(C)C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)[nH]c1=O | sEH | 0 |
214,760,020 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | Nc1nc[nH]n1 | CCS(=O)CCNc1nc(Nc2nc[nH]n2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | HSA | 0 |
170,576,695 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)sc1Br | HSA | 0 |
150,768,387 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | Cc1cnc(Cl)nc1Nc1nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | BRD4 | 0 |
200,905,919 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c1 | sEH | 0 |
213,997,353 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NC(=N)CCCN)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
236,966,086 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCC(F)(F)CC1CC1 | Nc1ccc(Cl)nc1Cl | O=C(CC(Nc1nc(NCC(F)(F)CC2CC2)nc(Nc2ccc(Cl)nc2Cl)n1)c1ccc(Br)cc1)N[Dy] | HSA | 0 |
96,427,301 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)nc1Cl | sEH | 0 |
207,641,075 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | Cl.NCCNC(N)=O | NC(=O)NCCNc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | sEH | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.