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BDBM50333841 (R)-2-(3,4-difluoro-7-(4-fluoro-N-methylphenylsulfonamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid::CHEMBL1643780

SMILES: CN([C@@H]1CCc2c(CC(O)=O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1

InChI Key: InChIKey=YGUQHAZHYUGNIM-CYBMUJFWSA-N

Data: 3 KI  5 IC50  1 EC50

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 = 50333841   
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
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333841
PNG
((R)-2-(3,4-difluoro-7-(4-fluoro-N-methylphenylsulf...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H19F3N2O4S/c1-25(31(29,30)14-5-2-12(22)3-6-14)13-4-9-18-16(10-19(27)28)15-7-8-17(23)20(24)21(15)26(18)11-13/h2-3,5-8,13H,4,9-11H2,1H3,(H,27,28)/t13-/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant CRTH2 receptor by cell based radioligand equilibrium competition assay


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
Prostanoid DP receptor


(Homo sapiens (Human))
BDBM50333841
PNG
((R)-2-(3,4-difluoro-7-(4-fluoro-N-methylphenylsulf...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H19F3N2O4S/c1-25(31(29,30)14-5-2-12(22)3-6-14)13-4-9-18-16(10-19(27)28)15-7-8-17(23)20(24)21(15)26(18)11-13/h2-3,5-8,13H,4,9-11H2,1H3,(H,27,28)/t13-/m1/s1
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541n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to prostanoid DP1 receptor


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
Prostanoid TP receptor


(Homo sapiens (Human))
BDBM50333841
PNG
((R)-2-(3,4-difluoro-7-(4-fluoro-N-methylphenylsulf...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H19F3N2O4S/c1-25(31(29,30)14-5-2-12(22)3-6-14)13-4-9-18-16(10-19(27)28)15-7-8-17(23)20(24)21(15)26(18)11-13/h2-3,5-8,13H,4,9-11H2,1H3,(H,27,28)/t13-/m1/s1
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962n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to thromboxane receptor


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333841
PNG
((R)-2-(3,4-difluoro-7-(4-fluoro-N-methylphenylsulf...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H19F3N2O4S/c1-25(31(29,30)14-5-2-12(22)3-6-14)13-4-9-18-16(10-19(27)28)15-7-8-17(23)20(24)21(15)26(18)11-13/h2-3,5-8,13H,4,9-11H2,1H3,(H,27,28)/t13-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Antagonist activity at CRTH2 receptor in human whole blood assessed as inhibition of DK-PGD2-induced eosinophils shape change


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50333841
PNG
((R)-2-(3,4-difluoro-7-(4-fluoro-N-methylphenylsulf...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H19F3N2O4S/c1-25(31(29,30)14-5-2-12(22)3-6-14)13-4-9-18-16(10-19(27)28)15-7-8-17(23)20(24)21(15)26(18)11-13/h2-3,5-8,13H,4,9-11H2,1H3,(H,27,28)/t13-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50333841
PNG
((R)-2-(3,4-difluoro-7-(4-fluoro-N-methylphenylsulf...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H19F3N2O4S/c1-25(31(29,30)14-5-2-12(22)3-6-14)13-4-9-18-16(10-19(27)28)15-7-8-17(23)20(24)21(15)26(18)11-13/h2-3,5-8,13H,4,9-11H2,1H3,(H,27,28)/t13-/m1/s1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Induction of pregnane X receptor


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50333841
PNG
((R)-2-(3,4-difluoro-7-(4-fluoro-N-methylphenylsulf...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H19F3N2O4S/c1-25(31(29,30)14-5-2-12(22)3-6-14)13-4-9-18-16(10-19(27)28)15-7-8-17(23)20(24)21(15)26(18)11-13/h2-3,5-8,13H,4,9-11H2,1H3,(H,27,28)/t13-/m1/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50333841
PNG
((R)-2-(3,4-difluoro-7-(4-fluoro-N-methylphenylsulf...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H19F3N2O4S/c1-25(31(29,30)14-5-2-12(22)3-6-14)13-4-9-18-16(10-19(27)28)15-7-8-17(23)20(24)21(15)26(18)11-13/h2-3,5-8,13H,4,9-11H2,1H3,(H,27,28)/t13-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50333841
PNG
((R)-2-(3,4-difluoro-7-(4-fluoro-N-methylphenylsulf...)
Show SMILES CN([C@@H]1CCc2c(CC(O)=O)c3ccc(F)c(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H19F3N2O4S/c1-25(31(29,30)14-5-2-12(22)3-6-14)13-4-9-18-16(10-19(27)28)15-7-8-17(23)20(24)21(15)26(18)11-13/h2-3,5-8,13H,4,9-11H2,1H3,(H,27,28)/t13-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant CRTH2 receptor expressed in HEK293 cells assessed as inhibition of DK-PGD2-induced intracellular cAMP format...


Bioorg Med Chem Lett 21: 288-93 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.015
BindingDB Entry DOI: 10.7270/Q2959HTH
More data for this
Ligand-Target Pair