Ligand |
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| Ligand Name: TX64063 | ||
| Canonical SMILES: N#CC(=C1)C(=O)[C@@H](C)[C@@H]([C@]12C)CCc3c2nn(C)c3-c4cccnc4 | ||
| Standard InChI: InChI=1S/C20H20N4O/c1-12-16-7-6-15-17(13-5-4-8-22-11-13)24(3)23-19(15)20(16,2)9-14(10-21)18(12)25/h4-5,8-9,11-12,16H,6-7H2,1-3H3/t12-,16-,20-/m0/s1 | ||
| HET Code: 58E | PubChem: 67990327 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H20N4O | Mol. Weight: 332.1637 | logP: 2.97098 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 1 | TPSA: 71.57 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 151 | A | 46.95 | 10.09 | Alpha-Cyanovinyl Carbonyl |  |
Binding Affinity |
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