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):
|
||
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 |