Ligand

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Ligand Name:   ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]OXY}HEXYL)-N-METHYLAMINE
HET ID:   R03 PubChem:   445989
DrugBank:   DB03888 ChEMBL:   CHEMBL66424
Canonical SMILES:   C=CCN(CCCCCCOc1ccc2c(c1)n(C)nc2c1ccc(cc1)Br)C
Standard InChI:   InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3
Molecular Formula:   C24H30BrN3O Mol. Weight:   456.4185 Heavy Atoms:   29
Charge:   0 Is Chiral:   False logP:   6.0598
HBD:   0 HBA:   4 TPSA:   30.29
#Bonds:   31 #Rotatable Bonds:   11 Shape Complexity:   0.375
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 1H39 IC50 : 289.0 nM PDBBind SHOW
Squalene--hopene cyclase P33247 (SQHC_ALIAD) Alicyclobacillus acidocaldarius 1H39 IC50 : 289.0 nM BindingDB SHOW