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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin D Synthase' and Ligand = 'BDBM50300128'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50300128
PNG
(1-(3-(1H-tetrazol-5-yl)propyl)-4-(benzhydryloxy)pi...)
Show SMILES C(CN1CCC(CC1)OC(c1ccccc1)c1ccccc1)Cc1nnn[nH]1
Show InChI InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)
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n/an/a 1.80E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human H-PGDS expressed in Escherichia coli BL21 assessed as rate of glutathione-chloro-dinitro benzene conjugation


Eur J Med Chem 45: 447-54 (2010)


Article DOI: 10.1016/j.ejmech.2009.10.025
BindingDB Entry DOI: 10.7270/Q2HD7VQT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50300128
PNG
(1-(3-(1H-tetrazol-5-yl)propyl)-4-(benzhydryloxy)pi...)
Show SMILES C(CN1CCC(CC1)OC(c1ccccc1)c1ccccc1)Cc1nnn[nH]1
Show InChI InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)
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n/an/a 3.80E+3n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay


J Med Chem 53: 5536-48 (2010)


Article DOI: 10.1021/jm100194a
BindingDB Entry DOI: 10.7270/Q21J99Z4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50300128
PNG
(1-(3-(1H-tetrazol-5-yl)propyl)-4-(benzhydryloxy)pi...)
Show SMILES C(CN1CCC(CC1)OC(c1ccccc1)c1ccccc1)Cc1nnn[nH]1
Show InChI InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)
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PubMed
n/an/a 7.39E+4n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM


J Med Chem 53: 5536-48 (2010)


Article DOI: 10.1021/jm100194a
BindingDB Entry DOI: 10.7270/Q21J99Z4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)