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PubMed code 30121213

Compile data set for download or QSAR
Found 2 hits of Enzyme Inhibition Constant Data   
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))
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)
PDB
MMDB

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PC cid
PC sid
UniChem
PubMed
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)

More data for this
Ligand-Target Pair
Prostaglandin D Synthase


(Homo sapiens (Human))
BDBM50463721
PNG
(CHEMBL4238290)
Show SMILES O=C(Nc1ccc(cc1)N1CCCC1=O)c1cnc(nc1)-c1ccccn1
Show InChI InChI=1S/C20H17N5O2/c26-18-5-3-11-25(18)16-8-6-15(7-9-16)24-20(27)14-12-22-19(23-13-14)17-4-1-2-10-21-17/h1-2,4,6-10,12-13H,3,5,11H2,(H,24,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
PubMed
n/an/an/a 0.140n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%