PDB Entry (5p9j) |
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PDB ID: 5p9j | Resolution: 1.08 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28062735 | DOI: 10.1124/mol.116.107037 | |
Protein |
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Protein Name: Tyrosine-protein kinase BTK | |
Uniprot ID/ACC: Q06187 (BTK_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: BTK | Gene ID: 695 |
Protein Class: TRANSFERASE |
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: 8E8 | 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 481 | A | 38.08 | 10.7 | Vinyl Carbonyl |
Binding Affinity |
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