Ligand
Ligand Name:   (2S,4R)-4-(2-chloro-4-methoxybenzenesulfonyl)-1-[3-(5-chloropyridin-2-yl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB281 PubChem:   71679217
Synonym(s):  
  •   chembl3671323
  • schembl15184019
  • bdbm130402
  • us8822505, 2
  • (2s,4r)-4-(2-chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
  • (2s,4r)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloropyridin-2-yl)azetidine-3-carbonyl]-n-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
show 5 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL3671323
Canonical SMILES:   COc1ccc(c(Cl)c1)S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C2)C(=O)C4(CNC4)c5ccc(Cl)cn5
Standard InChI:   InChI=1S/C25H25Cl2N5O5S/c1-37-16-3-4-20(18(27)8-16)38(35,36)17-9-19(22(33)31-24(12-28)6-7-24)32(11-17)23(34)25(13-29-14-25)21-5-2-15(26)10-30-21/h2-5,8,10,17,19,29H,6-7,9,11,13-14H2,1H3,(H,31,33)/t17-,19+/m1/s1
Molecular Formula:   C25H25Cl2N5O5S Mol. Weight:   577.09534 logP:   1.85378
HBD:   2 HBA:   8
#Rotatable Bonds:   7 TPSA:   141.49

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Procathepsin L P07711 (CATL1_HUMAN) Homo sapiens (Human) 5F02 5T9 IC50 : 36 nM PDBBind SHOW