Ligand |
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| Ligand Name: Zanubrutinib | ||
| Canonical SMILES: C=CC(=O)N1CCC(CC1)[C@@H]2CCNc(n23)c(C(=O)N)c(n3)-c4ccc(cc4)Oc5ccccc5 | ||
| Standard InChI: InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1 | ||
| HET Code: BA0 | PubChem: 135565884 | |
| DrugBank: DB15035 | ChEMBL: CHEMBL3936761 | |
| Molecular Formula: C27H29N5O3 | Mol. Weight: 471.22705 | logP: 4.2226 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 102.48 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 35.1 | 11.01 | Vinyl Carbonyl |  |
Binding Affinity |
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