PDB Entry (1qdq) |
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PDB ID: 1qdq | Resolution: 2.18 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 10739956 | DOI: - | |
Protein |
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Protein Name: Cathepsin B | |
Uniprot ID/ACC: P07688 (CATB_BOVIN) | Organism: Bos taurus (Bovine) |
Gene Symbol: CTSB | Gene ID: 281105 |
Protein Class: HYDROLASE |
Ligand |
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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 |
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Database Name | Value |
BindingDB | IC50 : 4.4-7560 nM |