Ligand |
||
 | ||
| Ligand Name: CC 292 | ||
| Canonical SMILES: COCCOc1ccc(cc1)Nc2ncc(F)c(n2)Nc3cccc(c3)NC(=O)C=C | ||
| Standard InChI: InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28) | ||
| HET Code: 7G9 | PubChem: 59174488 | |
| DrugBank: DB11764 | ChEMBL: CHEMBL3301625 | |
| Molecular Formula: C22H22FN5O3 | Mol. Weight: 423.17065 | logP: 4.2526 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 10 | TPSA: 97.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 33.28 | 10.25 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |