BindingDB logo
myBDB logout

BDBM50526538 CHEMBL4520607

SMILES: COc1ccc2cc(cnc2c1)C(=O)N[C@@H]1C[C@H](O)C1

InChI Key: InChIKey=KDDNQMVHABJHQV-TXEJJXNPSA-N

Data: 1 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50526538   
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
Prostaglandin D Synthase


(Homo sapiens (Human))		BDBM50526538
PNG
(CHEMBL4520607)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)N[C@@H]1C[C@H](O)C1 |r,wU:15.16,17.19,(25.43,-7.2,;26.76,-7.98,;28.1,-7.21,;28.1,-5.66,;29.43,-4.89,;30.76,-5.66,;32.09,-4.88,;33.42,-5.64,;33.43,-7.19,;32.1,-7.97,;30.76,-7.2,;29.43,-7.98,;34.75,-4.86,;34.74,-3.32,;36.09,-5.62,;37.42,-4.84,;38.91,-5.23,;39.3,-3.74,;40.62,-2.96,;37.81,-3.36,)|
Show InChI InChI=1S/C15H16N2O3/c1-20-13-3-2-9-4-10(8-16-14(9)7-13)15(19)17-11-5-12(18)6-11/h2-4,7-8,11-12,18H,5-6H2,1H3,(H,17,19)/t11-,12+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 340n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by R...

Bioorg Med Chem 27: 1456-1478 (2019)


Article DOI: 10.1016/j.bmc.2019.02.017
More data for this
Ligand-Target Pair