BindingDB logo
myBDB logout

BDBM50526492 CHEMBL4454901

SMILES: COc1ccc2cc(cnc2c1)C(=O)N[C@H]1CC[C@@H](CC1)NCC(F)(F)F

InChI Key: InChIKey=JGXVDOWRYMSPCA-SHTZXODSSA-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 = 50526492   
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))		BDBM50526492
PNG
(CHEMBL4454901)
Show SMILES COc1ccc2cc(cnc2c1)C(=O)N[C@H]1CC[C@@H](CC1)NCC(F)(F)F |r,wU:15.16,wD:18.23,(2.46,-40.3,;3.79,-41.07,;5.13,-40.3,;5.13,-38.76,;6.46,-37.99,;7.8,-38.75,;9.12,-37.98,;10.46,-38.74,;10.47,-40.29,;9.13,-41.06,;7.8,-40.3,;6.46,-41.07,;11.78,-37.96,;11.77,-36.42,;13.12,-38.72,;14.45,-37.94,;14.43,-36.4,;15.76,-35.63,;17.1,-36.39,;17.11,-37.93,;15.78,-38.7,;18.43,-35.61,;18.43,-34.07,;19.75,-33.29,;20.95,-32.58,;21.26,-33.85,;19.99,-31.7,)|
Show InChI InChI=1S/C19H22F3N3O2/c1-27-16-7-2-12-8-13(10-23-17(12)9-16)18(26)25-15-5-3-14(4-6-15)24-11-19(20,21)22/h2,7-10,14-15,24H,3-6,11H2,1H3,(H,25,26)/t14-,15-
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 14n/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