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BDBM50084154 CHEMBL1233897

SMILES: Fc1cccc(c1)-c1ccc(cn1)C(=O)NC1CCN(CC(F)(F)F)CC1

InChI Key: InChIKey=LPUCBGGXXIUBAZ-UHFFFAOYSA-N

Data: 1 IC50  2 Kd  1 EC50

PDB links: 1 PDB ID matches this monomer.

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 4 hits for monomerid = 50084154   
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))
BDBM50084154
PNG
(CHEMBL1233897)
Show SMILES Fc1cccc(c1)-c1ccc(cn1)C(=O)NC1CCN(CC(F)(F)F)CC1
Show InChI InChI=1S/C19H19F4N3O/c20-15-3-1-2-13(10-15)17-5-4-14(11-24-17)18(27)25-16-6-8-26(9-7-16)12-19(21,22)23/h1-5,10-11,16H,6-9,12H2,(H,25,27)
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n/an/an/a 9.5n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as re...


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (human))
BDBM50084154
PNG
(CHEMBL1233897)
Show SMILES Fc1cccc(c1)-c1ccc(cn1)C(=O)NC1CCN(CC(F)(F)F)CC1
Show InChI InChI=1S/C19H19F4N3O/c20-15-3-1-2-13(10-15)17-5-4-14(11-24-17)18(27)25-16-6-8-26(9-7-16)12-19(21,22)23/h1-5,10-11,16H,6-9,12H2,(H,25,27)
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n/an/an/a 20n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titration calorimetry


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (human))
BDBM50084154
PNG
(CHEMBL1233897)
Show SMILES Fc1cccc(c1)-c1ccc(cn1)C(=O)NC1CCN(CC(F)(F)F)CC1
Show InChI InChI=1S/C19H19F4N3O/c20-15-3-1-2-13(10-15)17-5-4-14(11-24-17)18(27)25-16-6-8-26(9-7-16)12-19(21,22)23/h1-5,10-11,16H,6-9,12H2,(H,25,27)
PDB
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n/an/an/an/a 35n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition HPGDS in human MEG01 cells assessed as reduction in PGD2 production incubated for 30 mins followed by stimulation with 5 uM ionomycin for ...


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin D Synthase


(Homo sapiens (human))
BDBM50084154
PNG
(CHEMBL1233897)
Show SMILES Fc1cccc(c1)-c1ccc(cn1)C(=O)NC1CCN(CC(F)(F)F)CC1
Show InChI InChI=1S/C19H19F4N3O/c20-15-3-1-2-13(10-15)17-5-4-14(11-24-17)18(27)25-16-6-8-26(9-7-16)12-19(21,22)23/h1-5,10-11,16H,6-9,12H2,(H,25,27)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
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UniChem

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PDB
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GST enzymatic activity using MCBL and glutathione incubated for 30 mins...


Bioorg Med Chem Lett 25: 2496-500 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)