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 |
|---|---|---|---|---|---|---|
256,994,287 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1ccc2cnccc2c1 | Cl.Cl.NCc1cncc(F)c1 | O=C(C[C@@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc3cnccc3c2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | HSA | 1 |
273,598,351 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CN(C)c1ncccc1CN.Cl.Cl | Nc1nc(Cl)c(C=O)c(Cl)n1 | CN(C)c1ncccc1CNc1nc(Nc2nc(Cl)c(C=O)c(Cl)n2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | HSA | 1 |
17,624,175 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cncc(N)c1 | CC(CCN)S(C)=O | COC(=O)c1cncc(Nc2nc(NCCC(C)S(C)=O)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
533,472 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cl.Cl.NCC(O)c1ccncc1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC(O)c2ccncc2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
82,016,660 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1nc(Cl)c2cn[nH]c2n1 | CS(=O)(=O)NC1CCCC1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1 | sEH | 1 |
167,766,382 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2ncco2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | HSA | 1 |
83,631,635 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Cc1ccc(N)nn1 | Cc1ccc(Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nn1 | sEH | 1 |
163,532,723 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cl.Cl.NCc1ncc[nH]1 | CCOC(=O)c1ncccc1Nc1nc(NCc2ncc[nH]2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | sEH | 1 |
82,792,760 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3noc4ccc(F)cc34)n2)s1 | sEH | 1 |
248,716,505 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CSC1(CNc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)CCOCC1 | sEH | 1 |
19,277,637 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CN2CCN1CC2 | Nc1nc2ccc(Cl)cc2s1 | CC(OC(C)(C)C)C(Nc1nc(NCC2CN3CCN2CC3)nc(Nc2nc3ccc(Cl)cc3s2)n1)C(=O)N[Dy] | BRD4 | 1 |
237,943,335 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cc1ncc(N)cc1Br | Nc1nc2cccc(Br)n2n1 | Cc1ncc(Nc2nc(NCC3(CC(=O)N[Dy])CCCCC3)nc(Nc3nc4cccc(Br)n4n3)n2)cc1Br | BRD4 | 1 |
124,990,220 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4c(F)cccc4N4CCCC4)nc(N[C@H](Cc4ccc(I)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
82,849,025 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cl.Cn1cc(CN)c(Br)n1 | CC(CNc1nc(NCc2cn(C)nc2Br)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)OC(C)(C)C | sEH | 1 |
82,370,636 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCc2cscc2C(F)(F)F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
30,087,112 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCc2nnc3ncccn23)nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)n1 | HSA | 1 |
82,909,886 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1sc(CN)nc1C(C)C | CCOC(=O)c1ncccc1Nc1nc(NCc2nc(C(C)C)c(C)s2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
28,843,658 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3nccc4[nH]ccc34)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)n1 | sEH | 1 |
21,574,803 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCCc1nc2c(s1)COCC2 | CCCCC(Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
83,750,927 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)CCCC4=O)n2)[nH]c1=O | sEH | 1 |
258,371,310 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CNC(=O)c1ccc(N)cc1F | Cl.Cl.Cn1cncc1CN | CNC(=O)c1ccc(Nc2nc(NCc3cncn3C)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1F | BRD4 | 1 |
19,473,134 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CC(=O)N2 | N#Cc1cnn(-c2ccccc2)c1N | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2c(C#N)cnn2-c2ccccc2)n1)C(=O)N[Dy] | sEH | 1 |
128,483,925 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cn1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cnc(Cl)cn3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
81,274,918 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCc1cccnc1 | O=C(N[Dy])C1(Nc2nc(NCc3cccnc3)nc(NCc3cnc4n3CCOC4)n2)CCc2ccccc21 | HSA | 1 |
81,713,102 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Cl.Cl.NCCc1nccn1C(F)F | C#Cc1cccc(Nc2nc(NCCc3nccn3C(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
181,846,814 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(Nc2cc[nH]c(=O)c2)nc(Nc2cccc3cnccc23)n1 | sEH | 1 |
218,122,168 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | NCc1cnc(-c2ccccc2)s1 | COC[C@H](CNc1nc(NCc2cnc(-c3ccccc3)s2)nc(Nc2ccnc(C(=O)N[Dy])c2)n1)OC | HSA | 1 |
74,795,754 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1 | NCc1noc2c1COCC2 | N#Cc1ccc(Nc2nc(NCc3noc4c3COCC4)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
163,101,217 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Cl.Cl.NCc1cncc(F)c1 | O=C(O)c1cc(Nc2nc(NCCCCN3CCCC3)nc(NCc3cncc(F)c3)n2)cc(C(=O)N[Dy])c1 | HSA | 1 |
33,191,438 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cl.NCc1cncc(F)c1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | COc1cc(Nc2nc(NCc3cncc(F)c3)nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)n2)c(C(=O)N[Dy])cc1OC | sEH | 1 |
103,079,423 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(NCC23CC4CC(CC(C4)C2)C3)n1 | sEH | 1 |
13,524,417 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCCc3nc(-c4ccccc4)c(C)s3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
82,580,387 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)ccn1 | Nc1ccc(Cl)cc1F | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(F)ccn3)nc(Nc3ccc(Cl)cc3F)n2)CC1 | sEH | 1 |
82,409,090 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Cl.Cl.NCCC(=O)Nc1ccncc1 | N#Cc1cc(F)ccc1Nc1nc(NCCC(=O)Nc2ccncc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
289,672,381 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2cn3nc(Cl)ccc3n2)n1 | HSA | 1 |
81,745,625 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1ccc2cnccc2c1 | CC(C)(C)c1nnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4cnccc4c3)n2)s1 | sEH | 1 |
192,560,494 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(NCc3cccc(C(F)(F)F)c3)n2)c(O)c1 | HSA | 1 |
181,509,025 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc(N2CCOCC2=O)cc1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc(N3CCOCC3=O)cc2)n1 | HSA | 1 |
81,776,906 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Nc1cc[nH]c(=O)n1 | CC1(C)CC(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc[nH]c(=O)n3)n2)C(=O)N1 | sEH | 1 |
191,906,914 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Nc1nc(Cl)c2cn[nH]c2n1 | CN1CCN(Cc2ccc(Nc3nc(Nc4nc(Cl)c5cn[nH]c5n4)nc(Nc4ccc(C(=O)N[Dy])cc4O)n3)cc2C(F)(F)F)CC1 | HSA | 1 |
82,661,333 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cc1ccc(N)cc1Br | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)CCC4=O)n2)cc1Br | sEH | 1 |
11,411,161 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1ncc[nH]1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ncc[nH]3)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)n1 | HSA | 1 |
191,333,215 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)n1 | HSA | 1 |
74,653,997 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | CSSCCN.Cl | CSSCCNc1nc(NCC2CCCC2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | sEH | 1 |
59,341,589 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nnc(S)s1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cncc(F)c2)nc(Nc2nnc(S)s2)n1 | sEH | 1 |
12,492,034 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCCC(=O)Nc1ccncc1 | CC(C)(C)OC(=O)CC(Nc1nc(NCCC(=O)Nc2ccncc2)nc(NCc2cncc(F)c2)n1)C(=O)N[Dy] | HSA | 1 |
18,217,923 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCc1coc2ccccc12 | Cn1ccc(S(=O)(=O)NCCN)c1 | CC(C)CC(Nc1nc(NCCNS(=O)(=O)c2ccn(C)c2)nc(NCCc2coc3ccccc23)n1)C(=O)N[Dy] | BRD4 | 1 |
147,295,021 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | COCC1(CNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)CCCCC1 | HSA | 1 |
90,093,950 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(NCCC3CSC3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)C1 | sEH | 1 |
4,855,009 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | CS(=O)(=O)c1ccc(N)cc1 | C#CC[C@H](Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ccc(S(C)(=O)=O)cc2)n1)C(=O)N[Dy] | HSA | 1 |
82,112,303 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | N#Cc1cncnc1N | Cc1cccc(OCCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncncc3C#N)n2)c1C | sEH | 1 |
82,506,713 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | NCCc1ncc(Br)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3ncc(Br)s3)nc(NCc3c[nH]c4ccccc34)n2)CC1 | sEH | 1 |
291,164,200 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2cc(OC)ccc2O)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
83,234,249 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccnc2C)n1 | sEH | 1 |
73,636,103 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cc(C(F)(F)F)co4)nc(NC(CCc4ccccc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
20,800,639 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ccc(O)c(N)c1 | COC(=O)c1ccsc1N | CCCCC(Nc1nc(Nc2cc(C(=O)OCC)ccc2O)nc(Nc2sccc2C(=O)OC)n1)C(=O)N[Dy] | HSA | 1 |
275,538,870 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cccc2cnccc12 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(C[C@H](Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2cccc3cnccc23)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 1 |
74,525,676 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | NCc1c(Br)cncc1Br | Cc1ncccc1Nc1nc(NCc2c(Br)cncc2Br)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
64,936,378 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NCc1cnc2n1CCOC2 | Nc1nc2ccccc2s1 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3nc4ccccc4s3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
82,352,636 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | NCc1c(Br)cncc1Br | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)nc(NCc3c(Br)cncc3Br)n2)CC1 | sEH | 1 |
82,865,921 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCCC3OCCC3(C)C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1C(F)(F)F | sEH | 1 |
82,128,641 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Nc1ccc(-c2cnco2)cc1 | Cc1cnc(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(-c4cnco4)cc3)n2)s1 | sEH | 1 |
164,766,345 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cc1nnc(CCCN)s1.Cl | COc1ccc(CNc2nc(NCCCc3nnc(C)s3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)c(C)c1OC | BRD4 | 1 |
165,040,086 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCC1CS(=O)(=O)c2ccccc21 | Cn1cc(Nc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)ccc1=O | BRD4 | 1 |
148,031,629 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | NCc1cnc(N2CCOCC2)c(F)c1 | O=C1CCCc2cc(Nc3nc(NCc4cnc(N5CCOCC5)c(F)c4)nc(Nc4c(Cl)cccc4C(=O)N[Dy])n3)ccc21 | HSA | 1 |
253,954,682 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 1 |
82,100,318 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Cc1cnc(CN)s1 | Cc1ccc(Nc2nc(NCc3ncc(C)s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(Cl)n1 | sEH | 1 |
135,920,376 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCc4cccs4)nc(Nc4c(Br)cccc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
84,539,341 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1cccc(CNc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(NCc3cnc4n3CCOC4)n2)c1 | HSA | 1 |
53,418,682 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Nc1cncc(F)c1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cncc(F)c3)nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)n2)c1C | HSA | 1 |
82,250,042 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | CC(CN)S(C)=O | CC(CNc1nc(NCC(=O)NC2CCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)S(C)=O | sEH | 1 |
94,924,645 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cl.NCc1nnc2ncccn12 | CN1C(=O)Cc2cc(CNc3nc(NCc4nnc5ncccn45)nc(N[C@@H](Cc4ccc(Cl)c(Cl)c4)C(=O)N[Dy])n3)ccc21 | HSA | 1 |
82,684,052 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cl.NCc1cccc2cc[nH]c12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc4cc[nH]c34)nc(Nc3cccc(-n4cncn4)c3)n2)CC1 | sEH | 1 |
274,333,833 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc(Cl)cc(Cl)n1 | O=C(C[C@H](Nc1nc(Nc2nc(Cl)cc(Cl)n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(F)cc1)N[Dy] | BRD4 | 1 |
195,326,653 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)n2)cc(=O)n(C)c1=O | HSA | 1 |
83,553,881 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCCC(=O)N4CCN(c5ccccn5)CC4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc21 | sEH | 1 |
82,633,028 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | NCC1(Cc2ccccc2)CC1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3ccc(N4CCOCC4)c(F)c3)n2)CC1 | sEH | 1 |
76,796,838 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cl.Cl.NCC(O)c1ccncc1 | Cn1cc(Nc2nc(NCC(O)c3ccncc3)nc(NC3(C(=O)N[Dy])CCC3)n2)ccc1=O | BRD4 | 1 |
147,976,393 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | CCN1C(=O)C[C@H](CNc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)[C@H]1c1ccncc1 | HSA | 1 |
17,926,640 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)CC(Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(C(C)(C)C)[nH]n2)n1)C(=O)N[Dy] | sEH | 1 |
81,847,952 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | NCC1CCC(F)(F)CC1 | CN(C)c1nc(Cl)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCC(F)(F)CC3)n2)s1 | sEH | 1 |
82,499,159 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@]2(CO)COC[C@H]3CCCN32)n1 | sEH | 1 |
83,402,942 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCCN3CCCS3(=O)=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
25,422,756 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Cc1cc(N)ccc1O | Nc1ncnc(=O)[nH]1 | Cc1cc(Nc2nc(Nc3ncnc(=O)[nH]3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
55,283,234 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cc1 | sEH | 1 |
124,690,397 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)n1 | sEH | 1 |
150,211,797 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])c1cc(F)c(Nc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(Nc3ccc4c(c3)CNC4=O)n2)c(F)c1 | BRD4 | 1 |
192,654,248 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ncco1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ncco3)n2)c(O)c1 | sEH | 1 |
21,533,758 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cn(C(F)F)c2ccccc12 | Cc1cc2cc(CN)ccc2[nH]1 | CCCCC(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCc2cn(C(F)F)c3ccccc23)n1)C(=O)N[Dy] | HSA | 1 |
197,852,287 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])c1cc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(NCc3cnc4n3CCOC4)n2)ccc1Cl | HSA | 1 |
81,842,201 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Nc1ccc(F)c(Cl)c1 | CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(F)c(Cl)c2)n1 | sEH | 1 |
184,236,362 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCC1CCCCC(F)(F)C1 | CCOC(=O)c1ncccc1Nc1nc(NCC2CCCCC(F)(F)C2)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1 | sEH | 1 |
47,457,972 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1ccc2c(c1)CNC2=O | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
103,269,452 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(Nc2cc(Cl)ncn2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | sEH | 1 |
19,424,811 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)nc1C | BRD4 | 1 |
192,458,650 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cl.NCc1nnc2ncccn12 | N#Cc1ccc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)c([N+](=O)[O-])c1 | HSA | 1 |
41,894,732 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | sEH | 1 |
26,339,776 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cncc(N)c1 | NCC1CCCn2ccnc21 | COC(=O)CC(Nc1nc(NCC2CCCn3ccnc32)nc(Nc2cncc(C(=O)OC)c2)n1)C(=O)N[Dy] | HSA | 1 |
29,911,643 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1cn2nc(Cl)ccc2n1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cn3nc(Cl)ccc3n2)n1 | sEH | 1 |
254,985,903 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(CCN)S(C)=O | NCc1nccs1 | CC(CCNc1nc(NCc2nccs2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1)S(C)=O | BRD4 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.