Ligand
Ligand Name:   (2S,4R)-N-(1-cyanocyclopropyl)-1-(1-methylcyclopropanecarbonyl)-4-[4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB404 PubChem:   59543750
Synonym(s):  
  •   schembl695282
DrugBank:   - ChEMBL:   -
Canonical SMILES:   C1CC1(C#N)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(C)CC3)S(=O)(=O)c4ccc(OCC(F)(F)F)cc4C(F)(F)F
Standard InChI:   InChI=1S/C23H23F6N3O5S/c1-20(4-5-20)19(34)32-10-14(9-16(32)18(33)31-21(11-30)6-7-21)38(35,36)17-3-2-13(37-12-22(24,25)26)8-15(17)23(27,28)29/h2-3,8,14,16H,4-7,9-10,12H2,1H3,(H,31,33)/t14-,16+/m1/s1
Molecular Formula:   C23H23F6N3O5S Mol. Weight:   567.1263 logP:   3.36218
HBD:   1 HBA:   6
#Rotatable Bonds:   7 TPSA:   116.57

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cathepsin S O70370 (CATS_MOUSE) Mus musculus (Mouse) 4BQV 8PW
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