Ligand |
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| Ligand Name: CHMFL-BTK-01 | ||
| Canonical SMILES: CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2C)-c3cn(C)c(=O)c(c3)Nc4ccc(c(c4)NC(=O)C=C)C(=O)N5CCOCC5 | ||
| Standard InChI: InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45) | ||
| HET Code: N42 | PubChem: 129896681 | |
| DrugBank: - | ChEMBL: CHEMBL4077123 | |
| Molecular Formula: C38H41N5O5 | Mol. Weight: 647.3108 | logP: 6.25102 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 8 | TPSA: 121.77 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 49.05 | 10.54 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 8.9 nM |