Covpdb









Ligand
Ligand Name:   ZAIB
Ligand Type:   peptide-like
Ligand ID:   COVPDB40 PubChem:   5496985
Synonym(s):  
  •   n~2~-[(benzyloxy)carbonyl]-n-[(1r,2s)-1-(dihydroxyboranyl)-2-methylbutyl]-l-alaninamide
  • q27451296
  • 0p2
show 2 synonym(s)
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CC[C@H](C)[C@@H](B(O)O)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
Standard InChI:   InChI=1S/C16H25BN2O5/c1-4-11(2)14(17(22)23)19-15(20)12(3)18-16(21)24-10-13-8-6-5-7-9-13/h5-9,11-12,14,22-23H,4,10H2,1-3H3,(H,18,21)(H,19,20)/t11-,12-,14-/m0/s1
Molecular Formula:   C16H25BN2O5 Mol. Weight:   336.18564 logP:   0.8442
HBD:   4 HBA:   5
#Rotatable Bonds:   8 TPSA:   107.89

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Chymotrypsin-like elastase family member 1 P00772 (CELA1_PIG) Sus scrofa (Pig) 5EST 0P2 Ki : 300 nM PDBBind SHOW