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BDBM50207446 2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl)acetic acid::CHEMBL404108

SMILES: Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1

InChI Key: InChIKey=KHPKQFYUPIUARC-UHFFFAOYSA-N

Data: 1 KI  8 IC50

PDB links: 6 PDB IDs match 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 9 hits for monomerid = 50207446   
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
Cyclooxygenase


(Homo sapiens (human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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PubMed
320n/an/an/an/an/an/an/an/a



Vanderbilt Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of human COX2 preincubated before addition of [1-14C]arachidonic acid


J Biol Chem 282: 16379-90 (2007)

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


(Homo sapiens (human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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PubMed
n/an/a 7n/an/an/an/an/an/a



Institute for Chemical Biology and Center in Molecular Toxicology

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 50: 1425-41 (2007)

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


(Homo sapiens (human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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n/an/a 60n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of COX-2 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX2


J Med Chem 55: 2932-42 (2012)

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


(Homo sapiens (human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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PubMed
n/an/a 130n/an/an/an/an/an/a



Vanderbilt Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of human COX2 mediated PGE2 production in IL-1-beta-induced human dermal fibroblast cells


J Biol Chem 282: 16379-90 (2007)

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


(Homo sapiens (human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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PubMed
n/an/a 140n/an/an/an/an/an/a



Vanderbilt Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of human COX2 mediated PGE2 production in human whole blood


J Biol Chem 282: 16379-90 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
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Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 55: 2932-42 (2012)

More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
PDB

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antibodypedia
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CHEMBL
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Institute for Chemical Biology and Center in Molecular Toxicology

Curated by ChEMBL


Assay Description
Inhibition of COX1


J Med Chem 50: 1425-41 (2007)

More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50207446
PNG
(2-(2-(2-chloro-6-fluorophenylamino)-5-methylphenyl...)
Show SMILES Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)c1
Show InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
PDB
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NCI pathway
Reactome pathway
KEGG

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CHEMBL
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PC sid
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PDB
Article
PubMed
n/an/a 107n/an/an/an/an/an/a



Vanderbilt Institute for Chemical Biology

Curated by ChEMBL


Assay Description
Inhibition of human COX2 for 17 mins pre-incubated before addition of [1-14C]arachidonic acid


J Biol Chem 282: 16379-90 (2007)

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