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BDBM50322465 2-(4,6-Bis(3-phenylpropoxy)pyrimidin-2-ylthio)hexanoic acid::CHEMBL1172019

SMILES: CCCCC(Sc1nc(OCCCc2ccccc2)cc(OCCCc2ccccc2)n1)C(O)=O

InChI Key: InChIKey=SJXBBPZLCKFUGZ-UHFFFAOYNA-N

Data: 3 IC50  1 EC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50322465   
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


(Homo sapiens (Human))
BDBM50322465
PNG
(2-(4,6-Bis(3-phenylpropoxy)pyrimidin-2-ylthio)hexa...)
Show SMILES CCCCC(Sc1nc(OCCCc2ccccc2)cc(OCCCc2ccccc2)n1)C(O)=O
Show InChI InChI=1/C28H34N2O4S/c1-2-3-18-24(27(31)32)35-28-29-25(33-19-10-16-22-12-6-4-7-13-22)21-26(30-28)34-20-11-17-23-14-8-5-9-15-23/h4-9,12-15,21,24H,2-3,10-11,16-20H2,1H3,(H,31,32)
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Article
PubMed
n/an/an/an/a 8.90E+3n/an/an/an/a



ZAFES/LiFF/Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma-LBD expressed in COS7 cells cotransfected with Gal4 by luciferase based transactivation assay


J Med Chem 53: 4691-700 (2010)


Article DOI: 10.1021/jm1003073
BindingDB Entry DOI: 10.7270/Q2N016PB
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50322465
PNG
(2-(4,6-Bis(3-phenylpropoxy)pyrimidin-2-ylthio)hexa...)
Show SMILES CCCCC(Sc1nc(OCCCc2ccccc2)cc(OCCCc2ccccc2)n1)C(O)=O
Show InChI InChI=1/C28H34N2O4S/c1-2-3-18-24(27(31)32)35-28-29-25(33-19-10-16-22-12-6-4-7-13-22)21-26(30-28)34-20-11-17-23-14-8-5-9-15-23/h4-9,12-15,21,24H,2-3,10-11,16-20H2,1H3,(H,31,32)
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n/an/a 2.20E+3n/an/an/an/an/an/a



ZAFES/LiFF/Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC an...


J Med Chem 54: 4490-507 (2011)


Article DOI: 10.1021/jm200092b
BindingDB Entry DOI: 10.7270/Q2XG9S8B
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50322465
PNG
(2-(4,6-Bis(3-phenylpropoxy)pyrimidin-2-ylthio)hexa...)
Show SMILES CCCCC(Sc1nc(OCCCc2ccccc2)cc(OCCCc2ccccc2)n1)C(O)=O
Show InChI InChI=1/C28H34N2O4S/c1-2-3-18-24(27(31)32)35-28-29-25(33-19-10-16-22-12-6-4-7-13-22)21-26(30-28)34-20-11-17-23-14-8-5-9-15-23/h4-9,12-15,21,24H,2-3,10-11,16-20H2,1H3,(H,31,32)
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n/an/a 2.70E+3n/an/an/an/an/an/a



ZAFES/LiFF/Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis


J Med Chem 54: 4490-507 (2011)


Article DOI: 10.1021/jm200092b
BindingDB Entry DOI: 10.7270/Q2XG9S8B
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50322465
PNG
(2-(4,6-Bis(3-phenylpropoxy)pyrimidin-2-ylthio)hexa...)
Show SMILES CCCCC(Sc1nc(OCCCc2ccccc2)cc(OCCCc2ccccc2)n1)C(O)=O
Show InChI InChI=1/C28H34N2O4S/c1-2-3-18-24(27(31)32)35-28-29-25(33-19-10-16-22-12-6-4-7-13-22)21-26(30-28)34-20-11-17-23-14-8-5-9-15-23/h4-9,12-15,21,24H,2-3,10-11,16-20H2,1H3,(H,31,32)
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n/an/a 900n/an/an/an/an/an/a



ZAFES/LiFF/Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase-mediated 5(S)-H(p)ETE formation in fMLP-stimulated human PMNL incubated 10 mins prior to fMLP challenge


J Med Chem 54: 4490-507 (2011)


Article DOI: 10.1021/jm200092b
BindingDB Entry DOI: 10.7270/Q2XG9S8B
More data for this
Ligand-Target Pair