Ligand |
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| Ligand Name: N-({4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}methyl)prop-2-enamide | ||
| Canonical SMILES: Cc(c1)ccc(c12)oc(c2C)-c(c(c34)c(N)n[nH]c4=O)n(n3)-c5ccc(cc5)CNC(=O)C=C | ||
| Standard InChI: InChI=1S/C25H22N6O3/c1-4-19(32)27-12-15-6-8-16(9-7-15)31-22(20-21(30-31)25(33)29-28-24(20)26)23-14(3)17-11-13(2)5-10-18(17)34-23/h4-11H,1,12H2,2-3H3,(H2,26,28)(H,27,32)(H,29,33) | ||
| HET Code: AWX | PubChem: 145945978 | |
| DrugBank: - | ChEMBL: CHEMBL4541330 | |
| Molecular Formula: C25H22N6O3 | Mol. Weight: 454.17532 | logP: 3.52324 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 5 | TPSA: 131.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 477 | A | 36.24 | - | Vinyl Carbonyl |  |
Binding Affinity |
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