BindingDB PrimarySearch

BDBM50128063 Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-yloxy]-hexyl}-methyl-amine::CHEMBL112210::CHEMBL67133::N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE::N-allyl-6-(3-(4-bromophenyl)benzo[d]isothiazol-6-yloxy)-N-methylhexan-1-aminium

SMILES: CN(CCCCCCOc1ccc2c(nsc2c1)-c1ccc(Br)cc1)CC=C

InChI Key: InChIKey=UCIDPJLYUKNYFZ-UHFFFAOYSA-N

Data: 9 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50128063
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Squalene-hopene cyclase (Alicyclobacillus acidocaldarius)	BDBM50128063 (Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	306	n/a	n/a	n/a	n/a	n/a	n/a
Albert-Ludwigs-Universität Curated by ChEMBL					Assay Description Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius				J Med Chem 46: 2083-92 (2003) Article DOI: 10.1021/jm0211218 BindingDB Entry DOI: 10.7270/Q2VM4BM9
Albert-Ludwigs-Universität Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Lanosterol synthase (Homo sapiens (Human))	BDBM50128063 (Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Albert-Ludwigs-Universität Curated by ChEMBL					Assay Description Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes				J Med Chem 46: 2083-92 (2003) Article DOI: 10.1021/jm0211218 BindingDB Entry DOI: 10.7270/Q2VM4BM9
Albert-Ludwigs-Universität Curated by ChEMBL					More data for this Ligand-Target Pair
Lanosterol synthase (Saccharomyces cerevisiae)	BDBM50128063 (Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Università di Torino Curated by ChEMBL					Assay Description Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8				Bioorg Med Chem Lett 19: 718-23 (2009) Article DOI: 10.1016/j.bmcl.2008.12.040 BindingDB Entry DOI: 10.7270/Q2SF2W2N
Università di Torino Curated by ChEMBL					More data for this Ligand-Target Pair
Lanosterol synthase (Homo sapiens (Human))	BDBM50128063 (Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
Università di Torino Curated by ChEMBL					Assay Description Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8				Bioorg Med Chem Lett 19: 718-23 (2009) Article DOI: 10.1016/j.bmcl.2008.12.040 BindingDB Entry DOI: 10.7270/Q2SF2W2N
Università di Torino Curated by ChEMBL					More data for this Ligand-Target Pair
Lanosterol synthase (Homo sapiens (Human))	BDBM50128063 (Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.88	n/a	n/a	n/a	n/a	n/a	n/a
CASMedChem Laboratory Curated by ChEMBL					Assay Description Inhibition of oxidosqualene cyclase				Eur J Med Chem 43: 1462-8 (2008) Article DOI: 10.1016/j.ejmech.2007.09.019 BindingDB Entry DOI: 10.7270/Q2CR5VKG
CASMedChem Laboratory Curated by ChEMBL					More data for this Ligand-Target Pair
Lanosterol synthase (Homo sapiens (Human))	BDBM50128063 (Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description In vitro inhibition of human 2,3-oxidosqualene cyclase.				J Med Chem 46: 3354-70 (2003) Article DOI: 10.1021/jm021120f BindingDB Entry DOI: 10.7270/Q29G5NKM
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					More data for this Ligand-Target Pair
Lanosterol synthase (Homo sapiens (Human))	BDBM50128063 (Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Centre Hospitalier Universitaire Vaudois (CHUV) and University of Lausanne (UNIL) Curated by ChEMBL					Assay Description Inhibition of human liver microsome 2,3-OSC after 1 hr by Silica gel plate phosphor imaging				J Med Chem 55: 4990-5002 (2012) Article DOI: 10.1021/jm300256z BindingDB Entry DOI: 10.7270/Q2BZ674B
					More data for this Ligand-Target Pair
Lanosterol synthase (Homo sapiens (Human))	BDBM50128063 (Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Torino Curated by ChEMBL					Assay Description Inhibition of oxidosqualene cyclase				J Med Chem 50: 5039-42 (2007) Article DOI: 10.1021/jm0704651 BindingDB Entry DOI: 10.7270/Q2ZP47FF
Universit£ di Torino Curated by ChEMBL					More data for this Ligand-Target Pair
Cycloartenol synthase (Arabidopsis thaliana)	BDBM50128063 (Allyl-{6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-...) Show SMILES Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	950	n/a	n/a	n/a	n/a	n/a	n/a
Università di Torino Curated by ChEMBL					Assay Description Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8				Bioorg Med Chem Lett 19: 718-23 (2009) Article DOI: 10.1016/j.bmcl.2008.12.040 BindingDB Entry DOI: 10.7270/Q2SF2W2N
Università di Torino Curated by ChEMBL					More data for this Ligand-Target Pair