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BDBM50128052 Allyl-{6-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phenoxy]-hexyl}-methyl-amine::CHEMBL112553::CHEMBL294809::N-allyl-6-(4-(6-bromobenzo[d]isothiazol-3-yl)phenoxy)-N-methylhexan-1-aminium::N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL}-N-METHYL-2-PROPEN-1-AMINE

SMILES: CN(CCCCCCOc1ccc(cc1)-c1nsc2cc(Br)ccc12)CC=C

InChI Key: InChIKey=ZHDHSBKTLRLUCQ-UHFFFAOYSA-N

Data: 7 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50128052   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Lanosterol synthase


(Homo sapiens)
BDBM50128052
PNG
(Allyl-{6-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phen...)
Show SMILES CN(CCCCCCOc1ccc(cc1)-c1nsc2cc(Br)ccc12)CC=C
Show InChI InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
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PubMed
n/an/a 1.90E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Squalene-hopene cyclase


(Alicyclobacillus acidocaldarius)
BDBM50128052
PNG
(Allyl-{6-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phen...)
Show SMILES CN(CCCCCCOc1ccc(cc1)-c1nsc2cc(Br)ccc12)CC=C
Show InChI InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 141n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cycloartenol synthase


(Arabidopsis thaliana)
BDBM50128052
PNG
(Allyl-{6-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phen...)
Show SMILES CN(CCCCCCOc1ccc(cc1)-c1nsc2cc(Br)ccc12)CC=C
Show InChI InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 1.00E+4n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens)
BDBM50128052
PNG
(Allyl-{6-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phen...)
Show SMILES CN(CCCCCCOc1ccc(cc1)-c1nsc2cc(Br)ccc12)CC=C
Show InChI InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 1.91E+3n/an/an/an/an/an/a



Universit£ di Torino

Curated by ChEMBL


Assay Description
Inhibition of oxidosqualene cyclase


J Med Chem 50: 5039-42 (2007)

More data for this
Ligand-Target Pair
Lanosterol synthase


(Saccharomyces cerevisiae)
BDBM50128052
PNG
(Allyl-{6-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phen...)
Show SMILES CN(CCCCCCOc1ccc(cc1)-c1nsc2cc(Br)ccc12)CC=C
Show InChI InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 280n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens)
BDBM50128052
PNG
(Allyl-{6-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phen...)
Show SMILES CN(CCCCCCOc1ccc(cc1)-c1nsc2cc(Br)ccc12)CC=C
Show InChI InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 1.91E+3n/an/an/an/an/an/a



CASMedChem Laboratory

Curated by ChEMBL


Assay Description
Inhibition of oxidosqualene cyclase


Eur J Med Chem 43: 1462-8 (2008)

More data for this
Ligand-Target Pair
Lanosterol synthase


(Homo sapiens)
BDBM50128052
PNG
(Allyl-{6-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phen...)
Show SMILES CN(CCCCCCOc1ccc(cc1)-c1nsc2cc(Br)ccc12)CC=C
Show InChI InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
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n/an/a 2.03E+4n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair