Ligand |
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| Ligand Name: 4-Fluorophenyl 5-(4-(5-((4-isopropylpiperazin-1-yl)methyl)oxazol-2-yl)-1H-indazol-6-yl)-2-methoxynicotinate | ||
| Canonical SMILES: Fc1ccc(cc1)OC(=O)c2cc(cnc2OC)C(C3)=CC(=C(C3=4)CNN4)c5ncc(o5)C[NH+]6CCN(CC6)C(C)C | ||
| Standard InChI: InChI=1S/C31H33FN6O4/c1-19(2)38-10-8-37(9-11-38)18-24-16-34-30(41-24)25-12-20(14-28-27(25)17-35-36-28)21-13-26(29(40-3)33-15-21)31(39)42-23-6-4-22(32)5-7-23/h4-7,12-13,15-16,19,35H,8-11,14,17-18H2,1-3H3/p+1 | ||
| HET Code: C5W | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C31H34FN6O4+ | Mol. Weight: 573.262 | logP: 2.7455 |
| HBD: 2 | HBA: 9 | |
| #Rotatable Bonds: 8 | TPSA: 106.52 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | LYS 779 | A | 28.28 | 8.15 | Ester |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 7.94 nM |