Ligand |
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| Ligand Name: PF-06651600 | ||
| Canonical SMILES: C=CC(=O)N1C[C@@H](CC[C@@H]1C)Nc2ncnc(c23)[nH]cc3 | ||
| Standard InChI: InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1 | ||
| HET Code: 7H4 | PubChem: 118115473 | |
| DrugBank: DB14924 | ChEMBL: CHEMBL4085457 | |
| Molecular Formula: C15H19N5O | Mol. Weight: 285.15897 | logP: 1.9353 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 73.91 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 909 | A | 26.73 | 11.21 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 0.346 nM |