Ligand |
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| Ligand Name: Ibrutinib | ||
| Canonical SMILES: C=CC(=O)N1C[C@@H](CCC1)n2nc(c(c23)c(N)ncn3)-c4ccc(cc4)Oc5ccccc5 | ||
| Standard InChI: InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | ||
| HET Code: 1E8 | PubChem: 24821094 | |
| DrugBank: DB09053 | ChEMBL: CHEMBL1873475 | |
| Molecular Formula: C25H24N6O2 | Mol. Weight: 440.19608 | logP: 4.2173 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 5 | TPSA: 99.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 797 | A | 25.73 | 13.32 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 180 nM |