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SMILES: CCCS(=O)(=O)c1ccc(C)c(c1)C#Cc1cc(Cl)ccc1OCC(O)=O

InChI Key: InChIKey=QFQUBMNSUVCILE-UHFFFAOYSA-N

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 8 hits for monomerid = 50356669   
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 D2 receptor 2


(Homo sapiens (Human))
BDBM50356669
PNG
(CHEMBL1917584)
Show SMILES CCCS(=O)(=O)c1ccc(C)c(c1)C#Cc1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C20H19ClO5S/c1-3-10-27(24,25)18-8-4-14(2)15(12-18)5-6-16-11-17(21)7-9-19(16)26-13-20(22)23/h4,7-9,11-12H,3,10,13H2,1-2H3,(H,22,23)
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2n/an/an/an/an/an/an/an/a



Merck Serono S.A.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting


J Med Chem 54: 7299-317 (2011)


Article DOI: 10.1021/jm200866y
BindingDB Entry DOI: 10.7270/Q2N58MS1
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Mus musculus (mouse))
BDBM50356669
PNG
(CHEMBL1917584)
Show SMILES CCCS(=O)(=O)c1ccc(C)c(c1)C#Cc1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C20H19ClO5S/c1-3-10-27(24,25)18-8-4-14(2)15(12-18)5-6-16-11-17(21)7-9-19(16)26-13-20(22)23/h4,7-9,11-12H,3,10,13H2,1-2H3,(H,22,23)
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2.40n/an/an/an/an/an/an/an/a



Merck Serono S.A.

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from mouse CRTH2 expressed in human HEK cells by liquid scintillation counting


J Med Chem 54: 7299-317 (2011)


Article DOI: 10.1021/jm200866y
BindingDB Entry DOI: 10.7270/Q2N58MS1
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor


(Homo sapiens (Human))
BDBM50356669
PNG
(CHEMBL1917584)
Show SMILES CCCS(=O)(=O)c1ccc(C)c(c1)C#Cc1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C20H19ClO5S/c1-3-10-27(24,25)18-8-4-14(2)15(12-18)5-6-16-11-17(21)7-9-19(16)26-13-20(22)23/h4,7-9,11-12H,3,10,13H2,1-2H3,(H,22,23)
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1.58E+3n/an/an/an/an/an/an/an/a



Merck Serono S.A.

Curated by ChEMBL


Assay Description
Binding affinity to DP1


J Med Chem 54: 7299-317 (2011)


Article DOI: 10.1021/jm200866y
BindingDB Entry DOI: 10.7270/Q2N58MS1
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50356669
PNG
(CHEMBL1917584)
Show SMILES CCCS(=O)(=O)c1ccc(C)c(c1)C#Cc1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C20H19ClO5S/c1-3-10-27(24,25)18-8-4-14(2)15(12-18)5-6-16-11-17(21)7-9-19(16)26-13-20(22)23/h4,7-9,11-12H,3,10,13H2,1-2H3,(H,22,23)
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n/an/a 7n/an/an/an/an/an/a



Merck Serono S.A.

Curated by ChEMBL


Assay Description
Antagonist activity human CRTH2 expressed in chinese hamster CHO cells assessed as inhibition of PGD2-induced [35S]GTPgamma binding by liquid scintil...


J Med Chem 54: 7299-317 (2011)


Article DOI: 10.1021/jm200866y
BindingDB Entry DOI: 10.7270/Q2N58MS1
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50356669
PNG
(CHEMBL1917584)
Show SMILES CCCS(=O)(=O)c1ccc(C)c(c1)C#Cc1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C20H19ClO5S/c1-3-10-27(24,25)18-8-4-14(2)15(12-18)5-6-16-11-17(21)7-9-19(16)26-13-20(22)23/h4,7-9,11-12H,3,10,13H2,1-2H3,(H,22,23)
PDB

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PubMed
n/an/a 172n/an/an/an/an/an/a



Merck Serono S.A.

Curated by ChEMBL


Assay Description
Antagonist activity at AR


J Med Chem 54: 7299-317 (2011)


Article DOI: 10.1021/jm200866y
BindingDB Entry DOI: 10.7270/Q2N58MS1
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor


(Homo sapiens (Human))
BDBM50356669
PNG
(CHEMBL1917584)
Show SMILES CCCS(=O)(=O)c1ccc(C)c(c1)C#Cc1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C20H19ClO5S/c1-3-10-27(24,25)18-8-4-14(2)15(12-18)5-6-16-11-17(21)7-9-19(16)26-13-20(22)23/h4,7-9,11-12H,3,10,13H2,1-2H3,(H,22,23)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Serono S.A.

Curated by ChEMBL


Assay Description
Antagonist activity at DP1 by cAMP functional assay


J Med Chem 54: 7299-317 (2011)


Article DOI: 10.1021/jm200866y
BindingDB Entry DOI: 10.7270/Q2N58MS1
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50356669
PNG
(CHEMBL1917584)
Show SMILES CCCS(=O)(=O)c1ccc(C)c(c1)C#Cc1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C20H19ClO5S/c1-3-10-27(24,25)18-8-4-14(2)15(12-18)5-6-16-11-17(21)7-9-19(16)26-13-20(22)23/h4,7-9,11-12H,3,10,13H2,1-2H3,(H,22,23)
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Article
PubMed
n/an/a 32n/an/an/an/an/an/a



Merck Serono S.A.

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTH2 expressed in human CHO cells by cellular dielectric spectroscopy


J Med Chem 54: 7299-317 (2011)


Article DOI: 10.1021/jm200866y
BindingDB Entry DOI: 10.7270/Q2N58MS1
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor 2


(Homo sapiens (Human))
BDBM50356669
PNG
(CHEMBL1917584)
Show SMILES CCCS(=O)(=O)c1ccc(C)c(c1)C#Cc1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C20H19ClO5S/c1-3-10-27(24,25)18-8-4-14(2)15(12-18)5-6-16-11-17(21)7-9-19(16)26-13-20(22)23/h4,7-9,11-12H,3,10,13H2,1-2H3,(H,22,23)
PDB

Reactome pathway
KEGG

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Article
PubMed
n/an/a 81n/an/an/an/an/an/a



Merck Serono S.A.

Curated by ChEMBL


Assay Description
Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry


J Med Chem 54: 7299-317 (2011)


Article DOI: 10.1021/jm200866y
BindingDB Entry DOI: 10.7270/Q2N58MS1
More data for this
Ligand-Target Pair