Covpdb









Ligand
Ligand Name:   1-(4-ethylbenzene)prop-2-en-1-one
Ligand Type:   non-polymer
Ligand ID:   COVPDB934 PubChem:   21394659
Synonym(s):  
  •   1-ethyl-4-acryloylbenzene
  • schembl4899025
  • 1-(4-ethylphenyl)-2-propene-1-one
  • akos014915451
show 3 synonym(s)
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CCc1ccc(cc1)C(=O)C=C
Standard InChI:   InChI=1S/C11H12O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h4-8H,2-3H2,1H3
Molecular Formula:   C11H12O Mol. Weight:   160.08882 logP:   2.6177
HBD:   0 HBA:   1
#Rotatable Bonds:   3 TPSA:   17.07

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Aldehyde dehydrogenase, mitochondrial P05091 (ALDH2_HUMAN) Homo sapiens (Human) 3SZ9 I3E IC50 : 5400 nM PDBBind SHOW