Ligand |
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| Ligand Name: Evobrutinib | ||
| Canonical SMILES: C=CC(=O)N1CCC(CC1)CNc2ncnc(N)c2-c3ccc(cc3)Oc4ccccc4 | ||
| Standard InChI: InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29) | ||
| HET Code: MZJ | PubChem: 71479709 | |
| DrugBank: DB15170 | ChEMBL: CHEMBL4072833 | |
| Molecular Formula: C25H27N5O2 | Mol. Weight: 429.21646 | logP: 4.3546 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 93.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 32.15 | 10.93 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 8.9 nM |