Ligand Download | ||
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 |
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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 |