Ligand |
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| Ligand Name: (1R,4Z)-cyclooct-4-en-1-yl N-(4-{4-[(5-chloro-4-{[2-(prop-2-enamido)phenyl]amino}pyrimidin-2-yl)amino]pyridin-2-yl}but-3-yn-1-yl)carbamate | ||
| Canonical SMILES: C=CC(=O)Nc1ccccc1Nc2nc(ncc2Cl)Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC/C=C\CC4 | ||
| Standard InChI: InChI=1S/C31H32ClN7O3/c1-2-28(40)37-26-15-8-9-16-27(26)38-29-25(32)21-35-30(39-29)36-23-17-19-33-22(20-23)12-10-11-18-34-31(41)42-24-13-6-4-3-5-7-14-24/h2-4,8-9,15-17,19-21,24H,1,5-7,11,13-14,18H2,(H,34,41)(H,37,40)(H2,33,35,36,38,39)/b4-3-/t24-/m0/s1 | ||
| HET Code: 6TS | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C31H32ClN7O3 | Mol. Weight: 585.2255 | logP: 6.4934 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 9 | TPSA: 130.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 166 | A | 17.03 | 13.73 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 230 nM |