Ligand

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Ligand Name:   (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE
HET ID:   R88 PubChem:   445987
DrugBank:   DB08458 ChEMBL:   CHEMBL62855
Canonical SMILES:   CN(C1CC1)C/C=C/COc1ccc(cc1)C(=O)c1ccc(cc1)Br
Standard InChI:   InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+
Molecular Formula:   C21H22BrNO2 Mol. Weight:   400.30887 Heavy Atoms:   25
Charge:   0 Is Chiral:   False logP:   4.7093
HBD:   0 HBA:   3 TPSA:   29.54
#Bonds:   27 #Rotatable Bonds:   8 Shape Complexity:   0.2857143
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 1H36 IC50 : 18.0 nM PDBBind SHOW
Squalene--hopene cyclase P33247 (SQHC_ALIAD) Alicyclobacillus acidocaldarius 1H36 IC50 : 18.0 nM BindingDB SHOW