Ligand
Ligand Name:   4-amino-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-3-fluorobenzamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB208 PubChem:   91885514
Synonym(s):  
  •   chembl3605413
  • bdbm50114024
  • q27461315
  • n-(1-(cyanomethylaminocarbonyl)cyclohexane-1-yl)-3-fluoro-4-aminobenzamide
  • i37
show 4 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL3605413
Canonical SMILES:   Nc1ccc(cc1F)C(=O)NC2(C(=O)NCC#N)CCCCC2
Standard InChI:   InChI=1S/C16H19FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
Molecular Formula:   C16H19FN4O2 Mol. Weight:   318.1492 logP:   1.48038
HBD:   3 HBA:   4
#Rotatable Bonds:   4 TPSA:   108.01

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) 4X6H 3XT Ki : 22 nM Binding MOAD SHOW
Cathepsin K P43235 (CATK_HUMAN) Homo sapiens (Human) 4X6H 3XT Ki : 22 nM BindingDB SHOW