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 |
|---|---|---|---|---|---|---|
42,651,182 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | CNC(=O)C(O)CN.Cl | Cc1cc(N)n(C(C)C)n1 | CNC(=O)C(O)CNc1nc(Nc2cnc(SC)nc2C(=O)N[Dy])nc(Nc2cc(C)nn2C(C)C)n1 | sEH | 0 |
48,487,546 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCC1(F)CCCCC1 | Cn1cc(C2(CN)CCCO2)cn1 | Cc1cc(Br)c(Nc2nc(NCC3(F)CCCCC3)nc(NCC3(c4cnn(C)c4)CCCO3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
31,298,948 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | NCc1c(F)cccc1N1CCCC1 | CC(CN)c1nccs1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(NCC(C)c3nccs3)n2)cn1 | sEH | 0 |
79,699,956 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4cccc5c(=O)[nH][nH]c(=O)c45)nc(NC4(C(=O)N[Dy])CCOCC4)n3)cc2)ccn1 | BRD4 | 0 |
86,423,330 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3ccc(Cl)c(C)c3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)c(OC2CCOC2)c1 | sEH | 0 |
115,349,890 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Cc1cnc(N)s1 | Cc1cnc(Nc2nc(Nc3ccc4c(c3)OCCCO4)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)s1 | HSA | 0 |
201,433,011 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Cl.NCc1cc2ccccc2[nH]c1=O | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCc3cc4ccccc4[nH]c3=O)nc(Nc3ccc4cn[nH]c4c3)n2)c1F | BRD4 | 0 |
166,584,196 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)nc(Nc3cccc4[nH]ccc34)n2)nn1 | HSA | 0 |
125,409,410 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | NCc1cccc(C(F)(F)F)c1 | CCOc1cc(Nc2nc(NCc3cccc(C(F)(F)F)c3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)ccn1 | sEH | 0 |
294,367,333 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(CN)C1CCCOC1 | Cl.Cl.NCC#Cc1cccnc1 | COC(CNc1nc(NCC#Cc2cccnc2)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1)C1CCCOC1 | HSA | 0 |
245,477,005 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1ccnc(N)c1 | Cc1ccnc(Nc2nc(NCc3cc(C)nc(Cl)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1 | HSA | 0 |
208,914,561 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(NCc3ccccn3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
151,828,023 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | NCc1cccc(C(F)(F)F)c1 | Cc1ccc(Nc2nc(NCc3cccc(C(F)(F)F)c3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)cc1Br | BRD4 | 0 |
72,511,819 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCc2nnc3c(=O)[nH]ccn23)n1 | HSA | 0 |
57,381,381 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC(O)COc1ccccc1Br | Cc1ccnc(Cl)c1N | Cc1ccc(C[C@H](Nc2nc(NCC(O)COc3ccccc3Br)nc(Nc3c(C)ccnc3Cl)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
5,508,120 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)S(N)(=O)=O.Cl | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | C=CCC(CC=C)(Nc1nc(NCC(C)S(N)(=O)=O)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
231,089,482 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | CN1CCN(c2ccc(N)cc2F)CC1 | CCON(CC)C(=O)CNc1nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | HSA | 0 |
198,210,637 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | Nc1ncco1 | O=C(N[Dy])c1cc(Nc2nc(Nc3ccncn3)nc(Nc3ncco3)n2)ccc1Cl | HSA | 0 |
277,669,019 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cc1cc(N)ccn1 | Cc1cc(Nc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)ccn1 | sEH | 0 |
216,358,831 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | Nc1nc2ccccc2s1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(Nc2nc3ccccc3s2)n1 | HSA | 0 |
106,082,976 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)c1C | BRD4 | 0 |
154,754,284 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Nc1cc(F)c(F)c(F)c1 | CC(CNc1nc(Nc2cc(F)c(F)c(F)c2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1)N1CCC1 | HSA | 0 |
19,218,467 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1c(N)cccc1F | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3cccc(F)c3C#N)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccc1Cl | sEH | 0 |
102,222,541 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | NCc1nccs1 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2nccs2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | HSA | 0 |
189,907,433 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | CCn1nccc1CN | CCn1nccc1CNc1nc(NC[C@H]2CC(=O)N(C)[C@@H]2c2cnn(C)c2C)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | sEH | 0 |
128,846,058 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | NCc1nc(-c2ccsc2)no1 | COc1cnc(Nc2nc(NCc3nc(-c4ccsc4)no3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)nc1 | BRD4 | 0 |
217,137,300 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | CS(=O)(=O)NC(=O)CCN.Cl | Cc1c(Br)cncc1CNc1nc(NCCC(=O)NS(C)(=O)=O)nc(Nc2cccnc2C(=O)N[Dy])n1 | BRD4 | 0 |
141,919,182 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | COc1ccccc1-c1nnc(N)s1 | COc1cnc(Nc2nc(Nc3nnc(-c4ccccc4OC)s3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)nc1 | BRD4 | 0 |
98,010,944 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Nc1ncc(-c2ccccc2)s1 | O=C(N[Dy])[C@H](Cc1ccc(F)c(F)c1)Nc1nc(Nc2ncc(Cl)c(Cl)n2)nc(Nc2ncc(-c3ccccc3)s2)n1 | sEH | 0 |
132,734,290 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1ncco1 | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(Nc3ncco3)nc(Nc3ccc(F)cc3Cl)n2)CC1 | HSA | 0 |
204,013,022 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Cl.NCC1CCCC1 | COc1cccc(F)c1CNc1nc(NCC2CCCC2)nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)n1 | sEH | 0 |
37,360,136 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CSC1(CN)CCOCC1.Cl | CN(CC(F)(F)F)C(=O)CN.Cl | COc1ccc([C@H](Nc2nc(NCC(=O)N(C)CC(F)(F)F)nc(NCC3(SC)CCOCC3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
14,740,696 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.NCC1Cc2ccccc2C1 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(NCC4Cc5ccccc5C4)nc(N4CCN(C(=O)OC(C)(C)C)C4C(=O)N[Dy])n3)c2)CC1 | HSA | 0 |
159,979,308 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(Nc3ccc(F)nc3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)cc1 | BRD4 | 0 |
145,152,003 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(C)nc1CN.Cl.Cl | Cl.NCc1cccc2cc[nH]c12 | COc1ccc(C)nc1CNc1nc(NCc2cccc3cc[nH]c23)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | BRD4 | 0 |
275,046,823 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCc4cccc(-n5ccnn5)c4)nc(N[C@@H](CC(=O)N[Dy])c4cccc(Cl)c4Cl)n3)c2cc1OC | HSA | 0 |
159,733,701 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nnc5ncccn45)nc(Nc4cc(Br)cc(C(=O)N[Dy])c4)n3)ccc2[nH]1 | BRD4 | 0 |
167,380,293 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | NCc1cc2c(s1)CCSC2 | Cn1cncc1C(CNc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1)N1CCCC1 | BRD4 | 0 |
130,955,641 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | NCc1cnc(-c2ccccc2)s1 | COCCNC(=O)CNc1nc(NCc2cnc(-c3ccccc3)s2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1 | HSA | 0 |
227,576,481 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cc(Br)ccc2c1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3ccc4cc(Br)ccc4c3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)c(Cl)n1 | BRD4 | 0 |
85,562,689 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 0 |
80,309,662 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Nc1cncc(F)c1 | O=C(N[Dy])C1(Nc2nc(NCCN3CCC4(C3)OCCO4)nc(Nc3cncc(F)c3)n2)CCOCC1 | HSA | 0 |
176,544,871 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Nc1nc(Cl)c2cn[nH]c2n1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(Nc4nc(Cl)c5cn[nH]c5n4)nc(Nc4cc(I)ccc4C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | HSA | 0 |
43,625,469 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCc4cc(Br)cc5cccnc45)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc4ccccc4)n3)[C@H](O)C2)[nH]1 | BRD4 | 0 |
88,244,146 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Cl.NCCc1cc(Br)c(Br)s1 | C#Cc1cccc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)c1 | HSA | 0 |
177,860,260 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(OC)c(N)c1 | Cl.NCCCNC(=O)C1CCC1 | COc1ccc(OC)c(Nc2nc(NCCCNC(=O)C3CCC3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
289,567,389 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2ccc3scnc3c2)nc(Nc2cc(Cl)ccc2F)n1 | BRD4 | 0 |
174,726,953 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | CC(C)(CN)CCC#N | Cc1cccnc1NC(=O)CCNc1nc(NCC(C)(C)CCC#N)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1 | sEH | 0 |
168,685,384 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | NCc1ccccc1N1CCOCC1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3ccc(F)c(Cl)c3F)n2)c1 | HSA | 0 |
118,580,149 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
207,003,527 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | CCn1nccc1CN | C#Cc1ccc(Nc2nc(NCc3ccnn3CC)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)cc1 | sEH | 0 |
146,341,163 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Cc1ccnc(Cl)c1N | Cc1cc(F)ncc1CNc1nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])nc(Nc2c(C)ccnc2Cl)n1 | sEH | 0 |
253,675,265 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(Nc2ccc(F)nc2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1)N[Dy] | sEH | 0 |
16,084,764 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | NCc1ccncn1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCc3ccncn3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)ncn1 | BRD4 | 0 |
63,738,822 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC(F)(F)CC1CC1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC(F)(F)CC3CC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)cc1 | BRD4 | 0 |
178,917,034 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCc3cc(OC)nc4ccccc34)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)c(C)n1 | HSA | 0 |
282,314,605 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | NCC1(CO)CC=CC1 | CN(C)c1ncccc1CNc1nc(NCC2(CO)CC=CC2)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
210,112,175 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | Nc1cc(F)cc(F)c1 | O=C(N[Dy])c1cccc(Nc2nc(Nc3cc(F)cc(F)c3)nc(Nc3ccc(N4CCOCC4)cn3)n2)c1 | sEH | 0 |
205,567,959 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCC4(OCCO)CCC4)nc(Nc4ccc([N+](=O)[O-])cc4C(=O)N[Dy])n3)ccc2O1 | BRD4 | 0 |
21,730,530 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cc1cc(N)ncn1 | CCCCC(Nc1nc(Nc2cc(C)ncn2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1)C(=O)N[Dy] | BRD4 | 0 |
58,652,981 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(F)cc1CO | Cc1cccc(CCCN)n1 | Cc1ccc(Nc2nc(NCCCc3cccc(C)n3)nc(Nc3ccc(F)cc3CO)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
277,663,517 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | sEH | 0 |
34,346,028 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC1CCOC2(CCOCC2)C1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2cc(OC)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
181,760,890 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | NCC1(CO)CCOC1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NCC2(CO)CCOC2)nc(Nc2ccc(F)c(Cl)c2F)n1 | HSA | 0 |
91,015,040 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCCCN2C(=O)CCC2=O)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | sEH | 0 |
47,971,737 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(C)(C)c1nnc(CN)s1.Cl | CC(C)c1nc(N)sc1Br | Cc1cc(Br)c(Nc2nc(NCc3nnc(C(C)(C)C)s3)nc(Nc3nc(C(C)C)c(Br)s3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
116,124,108 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(Nc2n[nH]c3cc(F)ccc23)n1 | BRD4 | 0 |
277,103,244 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1csc(Nc2nc(Nc3cc(C)no3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)n1 | BRD4 | 0 |
38,050,776 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccncc1Cl | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(Nc3ccncc3Cl)nc(N[C@H](C(=O)N[Dy])c3ccc(OC)cc3)n2)c1 | BRD4 | 0 |
214,400,338 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Nc1ccc(Cl)c(F)c1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(Nc2ccc(Cl)c(F)c2)nc(Nc2cc(Cl)cnc2Cl)n1 | HSA | 0 |
218,182,289 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cl.NCC1CCCOC1 | COc1ccccc1OCCCCNc1nc(NCC2CCCOC2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1 | sEH | 0 |
293,132,977 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Cn1ncc2cc(N)ccc21 | Cn1ncc2cc(Nc3nc(NCC(C)(F)F)nc(N4Cc5ccccc5C[C@@H]4C(=O)N[Dy])n3)ccc21 | HSA | 0 |
106,589,561 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(Nc2ccc(F)cn2)nc(Nc2nc3ccccc3[nH]2)n1 | sEH | 0 |
32,371,715 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | NCCN1CCC2(C1)OCCO2 | Nc1ccc2[nH]c(=O)[nH]c2c1 | COc1cc(Nc2nc(NCCN3CCC4(C3)OCCO4)nc(Nc3ccc4[nH]c(=O)[nH]c4c3)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 0 |
81,589,023 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | NCc1cccc2c1OCO2 | O=C(N[Dy])C1(Nc2nc(NCc3cccc4c3OCO4)nc(Nc3ccc4cnccc4c3)n2)CCc2ccccc21 | BRD4 | 0 |
196,119,338 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCNC(=O)CN.Cl | CCc1cc(N)n[nH]1 | C=CCNC(=O)CNc1nc(Nc2cc(CC)[nH]n2)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1 | sEH | 0 |
279,188,748 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cc1[nH][nH]c(=O)c1CCN | COc1ccccc1OCCCCNc1nc(NCCc2c(C)[nH][nH]c2=O)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
233,194,652 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NC[C@H]2C[C@H](c3nnc(C(C)C)[nH]3)C[C@H]2O)nc(N2CCC(C(=O)N[Dy])C2)n1 | sEH | 0 |
264,249,774 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Cl.NCCc1ccno1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCCCOc2cccc(F)c2)nc(NCCc2ccno2)n1)N[Dy] | BRD4 | 0 |
51,343,699 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCc3sc(N(C)C)nc3Cl)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)n1 | HSA | 0 |
18,979,424 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC(=O)NCCN1CCOCC1 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(NCC(=O)NCCN3CCOCC3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c(C)[nH]1 | sEH | 0 |
179,797,735 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ccc(O)c(N)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3cc(C(C)(C)C)ccc3O)n2)cc1 | HSA | 0 |
84,635,250 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NCC3CCC(C(F)F)CC3)n2)cc1Cl | BRD4 | 0 |
153,895,833 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | Nc1nccc(=O)[nH]1 | COc1cccc(Nc2nc(Nc3nccc(=O)[nH]3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
287,136,180 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | NCC1CC2(CC2)CO1 | O=C1NC(=O)[C@H](CCCNc2nc(NCC3CC4(CC4)CO3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)N1 | BRD4 | 0 |
282,091,999 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Cl.NCC1CC12CCOCC2 | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCC2CC23CCOCC3)nc(Nc2ccnc(Cl)n2)n1 | HSA | 0 |
33,324,708 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.NCc1cc(F)c(Cl)cc1F | Cn1cc(C(F)F)c(CN)n1 | COc1cc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(NCc3nn(C)cc3C(F)F)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
173,040,830 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1)c1ccsc1 | sEH | 0 |
263,397,488 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(Nc4c5c(cc6c4CCC6)CCC5)nc(N[C@@H](C/C=C/c4ccccc4)CC(=O)N[Dy])n3)ccc21 | sEH | 0 |
287,847,130 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | NCC1CN2CCN1CC2 | COC[C@H](CNc1nc(NCC2CN3CCN2CC3)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1)OC | HSA | 0 |
87,742,423 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | Cl.NCC1CNC(=O)C1 | O=C1CC(CNc2nc(NCCCCF)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)CN1 | HSA | 0 |
180,339,851 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(NCC2CNC(=O)C2)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1)c1c(Cl)cccc1Cl | sEH | 0 |
97,785,797 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
61,608,484 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | NCc1ccc(C(=O)N2CCCC2)cc1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCCCN2C(=O)CCC2=O)nc(NCc2ccc(C(=O)N3CCCC3)cc2)n1 | HSA | 0 |
136,271,199 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | CSc1ccc(CN)o1.Cl | CCC(CC)(CNc1nc(NCc2ccc(SC)o2)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1)OC | BRD4 | 0 |
53,799,687 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cc1ccnc(N)c1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3cc(C)ccn3)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)cc1C(F)(F)F | BRD4 | 0 |
182,977,449 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccccc2Cl)cs1 | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2nc(-c3ccccc3Cl)cs2)n1 | BRD4 | 0 |
116,053,154 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCC3CNC(=O)C3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)c1 | sEH | 0 |
198,481,100 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | Br.Br.NCC1CCCN1c1cccnn1 | COC(=O)c1cscc1Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
12,912,570 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)cn1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc(N3CCOCC3)cn2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.