PDB Entry (1qdq)
PDB ID: 1qdq Resolution: 2.18 Å Exp. Method: X-RAY DIFFRACTION
PMID: 10739956 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:   CA074
Canonical SMILES:   CCCNC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Standard InChI:   InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13+,14+/m0/s1
HET Code:   074 PubChem:   -
DrugBank:   - ChEMBL:   -
Molecular Formula:   C18H29N3O6 Mol. Weight:   383.20563 logP:   -0.1135
HBD:   3 HBA:   5
#Rotatable Bonds:   9 TPSA:   128.34
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Epoxide Opening CYS 29 A 16.87 14.3 Epoxide
Binding Affinity
Database Name Value
BindingDB IC50 : 4.4-7560 nM