Ligand Download |
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Ligand Name: ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-ENYL}-METHYL-AMINE | ||
HET ID: R17 | PubChem: 447559 | |
DrugBank: DB03771 | ChEMBL: CHEMBL65553 | |
Canonical SMILES: C=CCN(C/C=C/COc1ccc2c(c1)occ2c1ccc(cc1)Br)C | ||
Standard InChI: InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+ | ||
Molecular Formula: C22H22BrNO2 | Mol. Weight: 412.31958 | Heavy Atoms: 26 |
Charge: 0 | Is Chiral: False | logP: 5.9151 |
HBD: 0 | HBA: 3 | TPSA: 25.61 |
#Bonds: 28 | #Rotatable Bonds: 8 | Shape Complexity: 0.18181819 |
Stereocomplexity: 0.0 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
Squalene--hopene cyclase | P33247 (SQHC_ALIAD) | Alicyclobacillus acidocaldarius | 1O6Q | IC50 : 23.0 nM | PDBBind | SHOW |
Squalene--hopene cyclase | P33247 (SQHC_ALIAD) | Alicyclobacillus acidocaldarius | 1O6Q | IC50 : 23.0 nM | BindingDB | SHOW |