Ligand

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Ligand Name:   [4-({6-[ALLYL(METHYL)AMINO]HEXYL}OXY)-2-FLUOROPHENYL](4-BROMOPHENYL)METHANONE
HET ID:   R71 PubChem:   1949
DrugBank:   DB02016 ChEMBL:   CHEMBL304858
Canonical SMILES:   C=CCN(CCCCCCOc1ccc(c(c1)F)C(=O)c1ccc(cc1)Br)C
Standard InChI:   InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
Molecular Formula:   C23H27BrFNO2 Mol. Weight:   448.36838 Heavy Atoms:   28
Charge:   0 Is Chiral:   False logP:   5.8762
HBD:   0 HBA:   3 TPSA:   29.54
#Bonds:   29 #Rotatable Bonds:   12 Shape Complexity:   0.3478261
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Lanosterol synthase P48449 (ERG7_HUMAN) Homo sapiens 1W6J IC50 : 6.5 nM, IC50 : 223.87 nM, IC50 : 7.5 nM, IC50 : 5.7 nM, IC50 : 170.0 nM BindingDB SHOW
Squalene--hopene cyclase P33247 (SQHC_ALIAD) Alicyclobacillus acidocaldarius 1GSZ IC50 : 61.0 nM PDBBind SHOW
Squalene--hopene cyclase P33247 (SQHC_ALIAD) Alicyclobacillus acidocaldarius 1GSZ IC50 : 61.0 nM BindingDB SHOW