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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Hematopoietic prostaglandin D synthase' and Ligand = 'BDBM50463722'   
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
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50463722
PNG
(CHEMBL4238186)
Show SMILES O=C(Nc1ccc(cc1)N1CCC(CC1)C(=O)N1CCOCC1)c1cnc(Oc2ccccc2)nc1
Show InChI InChI=1S/C27H29N5O4/c33-25(21-18-28-27(29-19-21)36-24-4-2-1-3-5-24)30-22-6-8-23(9-7-22)31-12-10-20(11-13-31)26(34)32-14-16-35-17-15-32/h1-9,18-20H,10-17H2,(H,30,33)
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PC sid
UniChem
Article
PubMed
n/an/a 71n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HPGDS expressed in Escherichia coli BL21 (DE3) measured after 3 mins by spectrophotometric analysis


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00605
BindingDB Entry DOI: 10.7270/Q2348Q13
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50463722
PNG
(CHEMBL4238186)
Show SMILES O=C(Nc1ccc(cc1)N1CCC(CC1)C(=O)N1CCOCC1)c1cnc(Oc2ccccc2)nc1
Show InChI InChI=1S/C27H29N5O4/c33-25(21-18-28-27(29-19-21)36-24-4-2-1-3-5-24)30-22-6-8-23(9-7-22)31-12-10-20(11-13-31)26(34)32-14-16-35-17-15-32/h1-9,18-20H,10-17H2,(H,30,33)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 83n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human HPGDS using [14C]-PGH2 as substrate preincubated for 1 min in presence of MgCl2 followed by substrate addition and me...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00605
BindingDB Entry DOI: 10.7270/Q2348Q13
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50463722
PNG
(CHEMBL4238186)
Show SMILES O=C(Nc1ccc(cc1)N1CCC(CC1)C(=O)N1CCOCC1)c1cnc(Oc2ccccc2)nc1
Show InChI InChI=1S/C27H29N5O4/c33-25(21-18-28-27(29-19-21)36-24-4-2-1-3-5-24)30-22-6-8-23(9-7-22)31-12-10-20(11-13-31)26(34)32-14-16-35-17-15-32/h1-9,18-20H,10-17H2,(H,30,33)
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PC cid
PC sid
UniChem
Article
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n/an/a 170n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of H-PGDS (unknown origin) using fluorescent probe by competition binding assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01206
BindingDB Entry DOI: 10.7270/Q2T157KT
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50463722
PNG
(CHEMBL4238186)
Show SMILES O=C(Nc1ccc(cc1)N1CCC(CC1)C(=O)N1CCOCC1)c1cnc(Oc2ccccc2)nc1
Show InChI InChI=1S/C27H29N5O4/c33-25(21-18-28-27(29-19-21)36-24-4-2-1-3-5-24)30-22-6-8-23(9-7-22)31-12-10-20(11-13-31)26(34)32-14-16-35-17-15-32/h1-9,18-20H,10-17H2,(H,30,33)
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n/an/a 211n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d2md00284a
BindingDB Entry DOI: 10.7270/Q2V4106T
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50463722
PNG
(CHEMBL4238186)
Show SMILES O=C(Nc1ccc(cc1)N1CCC(CC1)C(=O)N1CCOCC1)c1cnc(Oc2ccccc2)nc1
Show InChI InChI=1S/C27H29N5O4/c33-25(21-18-28-27(29-19-21)36-24-4-2-1-3-5-24)30-22-6-8-23(9-7-22)31-12-10-20(11-13-31)26(34)32-14-16-35-17-15-32/h1-9,18-20H,10-17H2,(H,30,33)
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PC cid
PC sid
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n/an/a 320n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to recombinant human HPGDS expressed in Escherichia coli BL21 (DE3) measured after 1 hr by fluorescence polarization assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00605
BindingDB Entry DOI: 10.7270/Q2348Q13
More data for this
Ligand-Target Pair
Hematopoietic prostaglandin D synthase


(Homo sapiens (Human))
BDBM50463722
PNG
(CHEMBL4238186)
Show SMILES O=C(Nc1ccc(cc1)N1CCC(CC1)C(=O)N1CCOCC1)c1cnc(Oc2ccccc2)nc1
Show InChI InChI=1S/C27H29N5O4/c33-25(21-18-28-27(29-19-21)36-24-4-2-1-3-5-24)30-22-6-8-23(9-7-22)31-12-10-20(11-13-31)26(34)32-14-16-35-17-15-32/h1-9,18-20H,10-17H2,(H,30,33)
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PC cid
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n/an/an/a 0.370n/an/an/an/an/a



RIKEN Center for Biosystems Dynamics Research

Curated by ChEMBL


Assay Description
Binding affinity to full length recombinant human N-terminal His6-tagged H-PGDS expressed in Escherichia coli BL21(DE3) by SPR analysis


Bioorg Med Chem 26: 4726-4734 (2018)


Article DOI: 10.1016/j.bmc.2018.08.014
BindingDB Entry DOI: 10.7270/Q2VH5RJQ
More data for this
Ligand-Target Pair