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BDBM50314816 2-((3-((2-(4-chlorophenyl)-4-methylthiazol-5-yl)methoxy)benzyl)(ptolyloxycarbonyl)amino)acetic acid::CHEMBL1090212

SMILES: Cc1nc(sc1COc1cccc(CN(CC(O)=O)C(=O)Oc2ccc(C)cc2)c1)-c1ccc(Cl)cc1

InChI Key: InChIKey=HXOBOMSWNSTKJY-UHFFFAOYSA-N

Data: 4 IC50  2 EC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50314816   
Target/Host
(Institution)
LigandTarget/Host
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
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50314816
PNG
(2-((3-((2-(4-chlorophenyl)-4-methylthiazol-5-yl)me...)
Show SMILES Cc1nc(sc1COc1cccc(CN(CC(O)=O)C(=O)Oc2ccc(C)cc2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H25ClN2O5S/c1-18-6-12-23(13-7-18)36-28(34)31(16-26(32)33)15-20-4-3-5-24(14-20)35-17-25-19(2)30-27(37-25)21-8-10-22(29)11-9-21/h3-14H,15-17H2,1-2H3,(H,32,33)
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PubMed
n/an/a 708n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged PPARalpha LBD (E196-Y468) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay


J Med Chem 53: 2854-64 (2010)


Article DOI: 10.1021/jm9016812
BindingDB Entry DOI: 10.7270/Q2B56JW0
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50314816
PNG
(2-((3-((2-(4-chlorophenyl)-4-methylthiazol-5-yl)me...)
Show SMILES Cc1nc(sc1COc1cccc(CN(CC(O)=O)C(=O)Oc2ccc(C)cc2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H25ClN2O5S/c1-18-6-12-23(13-7-18)36-28(34)31(16-26(32)33)15-20-4-3-5-24(14-20)35-17-25-19(2)30-27(37-25)21-8-10-22(29)11-9-21/h3-14H,15-17H2,1-2H3,(H,32,33)
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n/an/an/an/a 101n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at human PPARalpha LBD (167-468) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay


J Med Chem 53: 2854-64 (2010)


Article DOI: 10.1021/jm9016812
BindingDB Entry DOI: 10.7270/Q2B56JW0
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50314816
PNG
(2-((3-((2-(4-chlorophenyl)-4-methylthiazol-5-yl)me...)
Show SMILES Cc1nc(sc1COc1cccc(CN(CC(O)=O)C(=O)Oc2ccc(C)cc2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H25ClN2O5S/c1-18-6-12-23(13-7-18)36-28(34)31(16-26(32)33)15-20-4-3-5-24(14-20)35-17-25-19(2)30-27(37-25)21-8-10-22(29)11-9-21/h3-14H,15-17H2,1-2H3,(H,32,33)
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n/an/an/an/a 1.41E+3n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma LBD (176-477) expressed in HEK293 cells coexpressing GAL4-DBD by transactivation assay


J Med Chem 53: 2854-64 (2010)


Article DOI: 10.1021/jm9016812
BindingDB Entry DOI: 10.7270/Q2B56JW0
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50314816
PNG
(2-((3-((2-(4-chlorophenyl)-4-methylthiazol-5-yl)me...)
Show SMILES Cc1nc(sc1COc1cccc(CN(CC(O)=O)C(=O)Oc2ccc(C)cc2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H25ClN2O5S/c1-18-6-12-23(13-7-18)36-28(34)31(16-26(32)33)15-20-4-3-5-24(14-20)35-17-25-19(2)30-27(37-25)21-8-10-22(29)11-9-21/h3-14H,15-17H2,1-2H3,(H,32,33)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 53: 2854-64 (2010)


Article DOI: 10.1021/jm9016812
BindingDB Entry DOI: 10.7270/Q2B56JW0
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50314816
PNG
(2-((3-((2-(4-chlorophenyl)-4-methylthiazol-5-yl)me...)
Show SMILES Cc1nc(sc1COc1cccc(CN(CC(O)=O)C(=O)Oc2ccc(C)cc2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H25ClN2O5S/c1-18-6-12-23(13-7-18)36-28(34)31(16-26(32)33)15-20-4-3-5-24(14-20)35-17-25-19(2)30-27(37-25)21-8-10-22(29)11-9-21/h3-14H,15-17H2,1-2H3,(H,32,33)
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n/an/a>8.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of human ERG by electrophysiology assay


J Med Chem 53: 2854-64 (2010)


Article DOI: 10.1021/jm9016812
BindingDB Entry DOI: 10.7270/Q2B56JW0
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50314816
PNG
(2-((3-((2-(4-chlorophenyl)-4-methylthiazol-5-yl)me...)
Show SMILES Cc1nc(sc1COc1cccc(CN(CC(O)=O)C(=O)Oc2ccc(C)cc2)c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H25ClN2O5S/c1-18-6-12-23(13-7-18)36-28(34)31(16-26(32)33)15-20-4-3-5-24(14-20)35-17-25-19(2)30-27(37-25)21-8-10-22(29)11-9-21/h3-14H,15-17H2,1-2H3,(H,32,33)
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n/an/a 4.06E+3n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged PPARgamma LBD (Q203-Y477) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay


J Med Chem 53: 2854-64 (2010)


Article DOI: 10.1021/jm9016812
BindingDB Entry DOI: 10.7270/Q2B56JW0
More data for this
Ligand-Target Pair