Ligand
Ligand Name:   N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB1169 PubChem:   49867423
Synonym(s):  
  •   chembl1234898
  • n-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-n-(2-(dimethylamino)ethyl)-5-(trifluoromethyl)benzamide
  • bdbm50328879
  • q27464043
show 3 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1234898
Canonical SMILES:   CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(CCN(C)C)Cc1ccccc1
Standard InChI:   InChI=1S/C27H28F3N5O/c1-4-8-23-16-24(33-25(17-31)32-23)20-13-21(15-22(14-20)27(28,29)30)26(36)35(12-11-34(2)3)18-19-9-6-5-7-10-19/h5-7,9-10,13-16H,4,8,11-12,18H2,1-3H3
Molecular Formula:   C27H28F3N5O Mol. Weight:   495.2246 logP:   5.19058
HBD:   0 HBA:   5
#Rotatable Bonds:   9 TPSA:   73.12

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) 3O1G O75 IC50 : <1 nM, IC50 : 1 nM PDBBind SHOW
Cathepsin K P43235 (CATK_HUMAN) Homo sapiens (Human) 3O1G O75 IC50 : <1 nM BindingDB SHOW