Ligand |
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| Ligand Name: HOIPIN8 | ||
| Canonical SMILES: Cn1cc(cn1)-c1ccc(C(O)=O)c(\C=C\C(=O)c2c(F)cc(cc2F)-c2cn[nH]c2)c1 | ||
| Standard InChI: InChI=1S/C23H16F2N4O3/c1-29-12-17(11-28-29)13-2-4-18(23(31)32)14(6-13)3-5-21(30)22-19(24)7-15(8-20(22)25)16-9-26-27-10-16/h2-12H,1H3,(H,26,27)(H,31,32)/b5-3+ | ||
| HET Code: L68 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H16F2N4O3 | Mol. Weight: 434.11905 | logP: 4.3497 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 100.87 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 885 | A | 84.67 | 11.12 | Vinyl Carbonyl |  |
Binding Affinity |
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