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BDBM50128056 (E)-N-allyl-4-(3-(4-bromophenyl)benzofuran-6-yloxy)-N-methylbut-2-en-1-aminium::ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-ENYL}-METHYL-AMINE::CHEMBL481811::CHEMBL65553::N-allyl-4-(3-(4-bromophenyl)benzofuran-6-yloxy)-N-methylbut-2-en-1-aminium

SMILES: CN(CC=C)C\C=C\COc1ccc2c(coc2c1)-c1ccc(Br)cc1

InChI Key: InChIKey=KCNKJCHARANTIP-SNAWJCMRSA-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 = 50128056   
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)
BDBM50128056
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzofuran-6-yloxy...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(coc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
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n/an/a 500n/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)
BDBM50128056
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzofuran-6-yloxy...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(coc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
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n/an/a 23n/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)
BDBM50128056
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzofuran-6-yloxy...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(coc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
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n/an/a 3.00E+3n/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)
BDBM50128056
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzofuran-6-yloxy...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(coc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
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n/an/a 501n/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)
BDBM50128056
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzofuran-6-yloxy...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(coc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
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n/an/a 210n/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)
BDBM50128056
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzofuran-6-yloxy...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(coc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
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n/an/a 501n/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)
BDBM50128056
PNG
((E)-N-allyl-4-(3-(4-bromophenyl)benzofuran-6-yloxy...)
Show SMILES CN(CC=C)C\C=C\COc1ccc2c(coc2c1)-c1ccc(Br)cc1
Show InChI InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
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n/an/a 9.00E+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