Ligand |
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| Ligand Name: 4-({[3-(prop-2-enamido)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide | ||
| Canonical SMILES: NC(=O)c1cnn2cccc2c1NCc1cccc(NC(=O)C=C)c1 | ||
| Standard InChI: InChI=1S/C18H17N5O2/c1-2-16(24)22-13-6-3-5-12(9-13)10-20-17-14(18(19)25)11-21-23-8-4-7-15(17)23/h2-9,11,20H,1,10H2,(H2,19,25)(H,22,24) | ||
| HET Code: 9Z4 | PubChem: 137654424 | |
| DrugBank: - | ChEMBL: CHEMBL4092337 | |
| Molecular Formula: C18H17N5O2 | Mol. Weight: 335.1382 | logP: 2.1698 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 101.52 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 909 | A | 25.92 | 10.9 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 1.3 nM |