Pyruvate dehydrogenase kinase isoform 1
Target ID: CHEMBL4766
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| QUERCETIN | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | IC50: 32870.0 nM |  |
| AT-7519 | O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl | IC50: 47.0 nM |  |
| TOFACITINIB | C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | IC50: 13.0 nM |  |
| MLN-8054 | O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1 | Activity: 39.7 % |  |
| DORAMAPIMOD | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 | Kd: 0.046 nM |  |
| TOZASERTIB | Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 | Ki: 0.6 nM |  |
| AT-9283 | O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1 | PPB: 81.5 % |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 8.96 | 195 |  |
| [1*]C([6*])=O | 8.27 | 78 |  |
| [14*]c1n[nH]cc1[16*] | 7.33 | 78 |  |
| [16*]c1ccc([16*])cc1 | 9.22 | 78 |  |
| [5*]N1CCOCC1 | 10.34 | 78 |  |