Ligand
Ligand Name:   N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB1171 PubChem:   49867424
Synonym(s):  
  •   q27464053
  • n-[(3s)-1-amino-1,2-dioxopentan-3-yl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1234903
Canonical SMILES:   O=C(N)C(=O)[C@H](CC)NC(=O)c1ccc(c(c1Cl)C(F)(F)F)OCc2ccccn2
Standard InChI:   InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)/t12-/m0/s1
Molecular Formula:   C19H17ClF3N3O4 Mol. Weight:   443.08597 logP:   2.8956
HBD:   2 HBA:   5
#Rotatable Bonds:   8 TPSA:   111.38

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cathepsin K P43235 (CATK_HUMAN) Homo sapiens (Human) 3OVZ O96 IC50 : 8.7 nM PDBBind SHOW
Cathepsin K P43235 (CATK_HUMAN) Homo sapiens (Human) 3OVZ O96 IC50 : 8.7 nM BindingDB SHOW