Ligand |
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| Ligand Name: N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide | ||
| Canonical SMILES: CN1CCN(CC1)c1ccc(Nc2nc(Oc3ccc(NC(=O)C=C)cc3)c3cc[nH]c3n2)cc1 | ||
| Standard InChI: InChI=1S/C26H27N7O2/c1-3-23(34)28-18-6-10-21(11-7-18)35-25-22-12-13-27-24(22)30-26(31-25)29-19-4-8-20(9-5-19)33-16-14-32(2)15-17-33/h3-13H,1,14-17H2,2H3,(H,28,34)(H2,27,29,30,31) | ||
| HET Code: 6HF | PubChem: 122490483 | |
| DrugBank: - | ChEMBL: CHEMBL3885166 | |
| Molecular Formula: C26H27N7O2 | Mol. Weight: 469.22263 | logP: 4.3701 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 98.41 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 218 | A | 16.53 | 11.08 | Vinyl Carbonyl |  |
Binding Affinity |
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