PDB Entry (2dc9)
PDB ID: 2dc9 Resolution: 1.94 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Cathepsin B
Uniprot ID/ACC: P07688 (CATB_BOVIN) Organism: Bos taurus (Bovine)
Gene Symbol: CTSB Gene ID: 281105
Protein Class: HYDROLASE
Ligand
Ligand Name:   CA073
Canonical SMILES:   CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OCc3ccccc3
Standard InChI:   InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1
HET Code:   74M PubChem:   22850133
DrugBank:   DB07219 ChEMBL:   CHEMBL1230537
Molecular Formula:   C25H35N3O6 Mol. Weight:   473.2526 logP:   1.5453
HBD:   2 HBA:   6
#Rotatable Bonds:   11 TPSA:   117.34
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Epoxide Opening CYS 29 A 15.28 14.27 Epoxide
Binding Affinity
Database Name Value
BindingDB IC50 : 68000 nM , IC50 : 80 nM