Ligand

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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