Ligand |
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| Ligand Name: Branebrutinib | ||
| Canonical SMILES: CC#CC(=O)N[C@H]1CCCN(C1)c2c(F)cc(C(=O)N)c(c23)[nH]c(C)c3C | ||
| Standard InChI: InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)/t13-/m0/s1 | ||
| HET Code: LTJ | PubChem: 121293929 | |
| DrugBank: DB15347 | ChEMBL: CHEMBL4297674 | |
| Molecular Formula: C20H23FN4O2 | Mol. Weight: 370.1805 | logP: 2.13104 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 91.22 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 29.67 | 11.4 | Propargyl Carbonyl |  |
Binding Affinity |
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