Ligand |
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| Ligand Name: Tirabrutinib | ||
| Canonical SMILES: CC#CC(=O)N1CC[C@H](C1)n2c(=O)n(c(c23)c(N)ncn3)-c4ccc(cc4)Oc5ccccc5 | ||
| Standard InChI: InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 | ||
| HET Code: 7GB | PubChem: 54755438 | |
| DrugBank: DB15227 | ChEMBL: CHEMBL4071161 | |
| Molecular Formula: C25H22N6O3 | Mol. Weight: 454.17532 | logP: 2.7534 |
| HBD: 1 | HBA: 8 | |
| #Rotatable Bonds: 4 | TPSA: 108.27 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 51.91 | 12.46 | Propargyl Carbonyl |  |
Binding Affinity |
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