Ligand
Ligand Name:   MORPHOLINE-4-CARBOXYLIC ACID [1S-(2-BENZYLOXY-1R-CYANO-ETHYLCARBAMOYL)-3-METHYL-BUTYL]AMIDE
Ligand Type:   non-polymer
Ligand ID:   COVPDB571 PubChem:   5287799
Synonym(s):  
  •   chembl153813
  • bdbm50121548
  • db03767
  • morpholine-4-carboxylic acid [1s-(2-benzyloxy-1r-cyano-ethylcarbamoyl)-3-methylbutyl]amide
  • q27094664
  • n-[(1r)-2-(benzyloxy)-1-cyanoethyl]-n~2~-(morpholin-4-ylcarbonyl)-l-leucinamide
  • morpholine-4-carboxylic acid {1-[(benzyloxymethyl-cyano-methyl)-carbamoyl]-3-methyl-butyl}-amide
show 6 synonym(s)
DrugBank:   DB03767 ChEMBL:   CHEMBL153813
Canonical SMILES:   C1COCCN1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)COCc2ccccc2
Standard InChI:   InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
Molecular Formula:   C21H30N4O4 Mol. Weight:   402.2267 logP:   1.66808
HBD:   2 HBA:   5
#Rotatable Bonds:   9 TPSA:   103.69

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cathepsin S P25774 (CATS_HUMAN) Homo sapiens (Human) 1MS6 BLN Kd : 0.3 nM, IC50 : 19 nM BindingDB SHOW