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PubMed code 21592791

Compile data set for download or QSAR
Found 61 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50344999
PNG
(2-(2'-chloro-4'-(N-methylmethylsulfonamido)-5-(tri...)
Show SMILES CN(c1ccc(c(Cl)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C17H15ClF3NO5S/c1-22(28(2,25)26)11-4-5-12(14(18)8-11)13-7-10(17(19,20)21)3-6-15(13)27-9-16(23)24/h3-8H,9H2,1-2H3,(H,23,24)
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n/an/a 0.100n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344996
PNG
(2-(5'-cyano-2'-fluoro-5-(trifluoromethyl)biphenyl-...)
Show SMILES OC(=O)COc1ccc(cc1-c1cc(ccc1F)C#N)C(F)(F)F
Show InChI InChI=1S/C16H9F4NO3/c17-13-3-1-9(7-21)5-11(13)12-6-10(16(18,19)20)2-4-14(12)24-8-15(22)23/h1-6H,8H2,(H,22,23)
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344993
PNG
(2-(2'-chloro-4'-(methylsulfonyl)-5-(trifluoromethy...)
Show SMILES CS(=O)(=O)c1ccc(c(Cl)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C16H12ClF3O5S/c1-26(23,24)10-3-4-11(13(17)7-10)12-6-9(16(18,19)20)2-5-14(12)25-8-15(21)22/h2-7H,8H2,1H3,(H,21,22)
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344995
PNG
(2-(5'-cyano-2'-methyl-5-(trifluoromethyl)biphenyl-...)
Show SMILES Cc1ccc(cc1-c1cc(ccc1OCC(O)=O)C(F)(F)F)C#N
Show InChI InChI=1S/C17H12F3NO3/c1-10-2-3-11(8-21)6-13(10)14-7-12(17(18,19)20)4-5-15(14)24-9-16(22)23/h2-7H,9H2,1H3,(H,22,23)
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344992
PNG
(2-(2'-chloro-4'-(ethylsulfonyl)-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(Cl)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14ClF3O5S/c1-2-27(24,25)11-4-5-12(14(18)8-11)13-7-10(17(19,20)21)3-6-15(13)26-9-16(22)23/h3-8H,2,9H2,1H3,(H,22,23)
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n/an/a 0.300n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344998
PNG
(2-(2'-methyl-4'-(N-methylmethylsulfonamido)-5-(tri...)
Show SMILES CN(c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C18H18F3NO5S/c1-11-8-13(22(2)28(3,25)26)5-6-14(11)15-9-12(18(19,20)21)4-7-16(15)27-10-17(23)24/h4-9H,10H2,1-3H3,(H,23,24)
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50026419
PNG
(CHEMBL1778628)
Show SMILES OC(=O)COc1ccc(cc1-c1cccc(c1)C#N)C(F)(F)F
Show InChI InChI=1S/C16H10F3NO3/c17-16(18,19)12-4-5-14(23-9-15(21)22)13(7-12)11-3-1-2-10(6-11)8-20/h1-7H,9H2,(H,21,22)
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n/an/a<0.400n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344975
PNG
((2R)-2-(2'-chloro-4'-(ethylsulfonyl)-5-(trifluorom...)
Show SMILES CCS(=O)(=O)c1ccc(c(Cl)c1)-c1cc(ccc1O[C@H](C)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H16ClF3O5S/c1-3-28(25,26)12-5-6-13(15(19)9-12)14-8-11(18(20,21)22)4-7-16(14)27-10(2)17(23)24/h4-10H,3H2,1-2H3,(H,23,24)/t10-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344988
PNG
(2-(2',5-dichloro-4'-(methylsulfonyl)biphenyl-2-ylo...)
Show SMILES CS(=O)(=O)c1ccc(c(Cl)c1)-c1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C15H12Cl2O5S/c1-23(20,21)10-3-4-11(13(17)7-10)12-6-9(16)2-5-14(12)22-8-15(18)19/h2-7H,8H2,1H3,(H,18,19)
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n/an/a 0.600n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344974
PNG
((R)-2-(3'-cyano-5-(trifluoromethyl)biphenyl-2-ylox...)
Show SMILES C[C@@H](Oc1ccc(cc1-c1cccc(c1)C#N)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C17H12F3NO3/c1-10(16(22)23)24-15-6-5-13(17(18,19)20)8-14(15)12-4-2-3-11(7-12)9-21/h2-8,10H,1H3,(H,22,23)/t10-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345003
PNG
(2-(4'-(N-methylmethylsulfonamido)-5-(trifluorometh...)
Show SMILES CN(c1ccc(cc1)-c1cc(ccc1OCC(O)=O)C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C17H16F3NO5S/c1-21(27(2,24)25)13-6-3-11(4-7-13)14-9-12(17(18,19)20)5-8-15(14)26-10-16(22)23/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 0.800n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a 0.900n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Mus musculus (mouse))
BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Binding affinity to mouse CRTh2 receptor


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Rattus norvegicus)
BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a 1.30n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Binding affinity to rat CRTh2 receptor


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345007
PNG
(2-(4'-(N,N-diethylsulfamoyl)-5-(trifluoromethyl)bi...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(cc1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C19H20F3NO5S/c1-3-23(4-2)29(26,27)15-8-5-13(6-9-15)16-11-14(19(20,21)22)7-10-17(16)28-12-18(24)25/h5-11H,3-4,12H2,1-2H3,(H,24,25)
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n/an/a 1.30n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344984
PNG
(2-(2',5-dichloro-4'-(ethylsulfonyl)biphenyl-2-ylox...)
Show SMILES CCS(=O)(=O)c1ccc(c(Cl)c1)-c1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C16H14Cl2O5S/c1-2-24(21,22)11-4-5-12(14(18)8-11)13-7-10(17)3-6-15(13)23-9-16(19)20/h3-8H,2,9H2,1H3,(H,19,20)
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n/an/a 1.5n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344982
PNG
((2R)-2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluorom...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1O[C@H](C)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C19H19F3O5S/c1-4-28(25,26)14-6-7-15(11(2)9-14)16-10-13(19(20,21)22)5-8-17(16)27-12(3)18(23)24/h5-10,12H,4H2,1-3H3,(H,23,24)/t12-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344994
PNG
(2-(5-chloro-3'-cyanobiphenyl-2-yloxy)acetic acid |...)
Show SMILES OC(=O)COc1ccc(Cl)cc1-c1cccc(c1)C#N
Show InChI InChI=1S/C15H10ClNO3/c16-12-4-5-14(20-9-15(18)19)13(7-12)11-3-1-2-10(6-11)8-17/h1-7H,9H2,(H,18,19)
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n/an/a 1.70n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345001
PNG
((5-Trifluoromethyl-[1,1':2',1'']terphenyl-2-yloxy)...)
Show SMILES OC(=O)COc1ccc(cc1-c1ccccc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C21H15F3O3/c22-21(23,24)15-10-11-19(27-13-20(25)26)18(12-15)17-9-5-4-8-16(17)14-6-2-1-3-7-14/h1-12H,13H2,(H,25,26)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344997
PNG
(2-(2'-chloro-5-fluoro-4'-(N-methylmethylsulfonamid...)
Show SMILES CN(c1ccc(c(Cl)c1)-c1cc(F)ccc1OCC(O)=O)S(C)(=O)=O
Show InChI InChI=1S/C16H15ClFNO5S/c1-19(25(2,22)23)11-4-5-12(14(17)8-11)13-7-10(18)3-6-15(13)24-9-16(20)21/h3-8H,9H2,1-2H3,(H,20,21)
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n/an/a 2.20n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344978
PNG
(3-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1CCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C19H19F3O4S/c1-3-27(25,26)15-7-8-16(12(2)10-15)17-11-14(19(20,21)22)6-4-13(17)5-9-18(23)24/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,23,24)
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n/an/a 2.5n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344985
PNG
(2-(5-chloro-4'-(ethylsulfonyl)-2'-methylbiphenyl-2...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C17H17ClO5S/c1-3-24(21,22)13-5-6-14(11(2)8-13)15-9-12(18)4-7-16(15)23-10-17(19)20/h4-9H,3,10H2,1-2H3,(H,19,20)
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n/an/a 4.10n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344986
PNG
(2-(5-chloro-4'-(ethylsulfonyl)-2'-fluorobiphenyl-2...)
Show SMILES CCS(=O)(=O)c1ccc(c(F)c1)-c1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C16H14ClFO5S/c1-2-24(21,22)11-4-5-12(14(18)8-11)13-7-10(17)3-6-15(13)23-9-16(19)20/h3-8H,2,9H2,1H3,(H,19,20)
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n/an/a 7.90n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345008
PNG
(2-(4'-(ethylthio)-5-(trifluoromethyl)biphenyl-2-yl...)
Show SMILES CCSc1ccc(cc1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C17H15F3O3S/c1-2-24-13-6-3-11(4-7-13)14-9-12(17(18,19)20)5-8-15(14)23-10-16(21)22/h3-9H,2,10H2,1H3,(H,21,22)
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n/an/a 8.90n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344994
PNG
(2-(5-chloro-3'-cyanobiphenyl-2-yloxy)acetic acid |...)
Show SMILES OC(=O)COc1ccc(Cl)cc1-c1cccc(c1)C#N
Show InChI InChI=1S/C15H10ClNO3/c16-12-4-5-14(20-9-15(18)19)13(7-12)11-3-1-2-10(6-11)8-17/h1-7H,9H2,(H,18,19)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-induced calcium flux in presence of 1% bovine serum...


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345000
PNG
(2-(2'-butoxy-5-(trifluoromethyl)biphenyl-2-yloxy)a...)
Show SMILES CCCCOc1ccccc1-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C19H19F3O4/c1-2-3-10-25-16-7-5-4-6-14(16)15-11-13(19(20,21)22)8-9-17(15)26-12-18(23)24/h4-9,11H,2-3,10,12H2,1H3,(H,23,24)
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344989
PNG
(2-(5-chloro-4'-(ethylsulfonyl)biphenyl-2-yloxy)ace...)
Show SMILES CCS(=O)(=O)c1ccc(cc1)-c1cc(Cl)ccc1OCC(O)=O
Show InChI InChI=1S/C16H15ClO5S/c1-2-23(20,21)13-6-3-11(4-7-13)14-9-12(17)5-8-15(14)22-10-16(18)19/h3-9H,2,10H2,1H3,(H,18,19)
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a 29n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of PGD2-induced calcium flux in presence of 1% bovine serum...


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345009
PNG
(2-(4'-(methylsulfonyl)-5-(trifluoromethyl)biphenyl...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C16H13F3O5S/c1-25(22,23)12-5-2-10(3-6-12)13-8-11(16(17,18)19)4-7-14(13)24-9-15(20)21/h2-8H,9H2,1H3,(H,20,21)
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n/an/a 36n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345016
PNG
(2-(5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid...)
Show SMILES OC(=O)COc1ccc(cc1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C15H11F3O3/c16-15(17,18)11-6-7-13(21-9-14(19)20)12(8-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)
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n/an/a 45n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345006
PNG
(2-(4'-chloro-5-(trifluoromethyl)biphenyl-2-yloxy)a...)
Show SMILES OC(=O)COc1ccc(cc1-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C15H10ClF3O3/c16-11-4-1-9(2-5-11)12-7-10(15(17,18)19)3-6-13(12)22-8-14(20)21/h1-7H,8H2,(H,20,21)
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n/an/a 50n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345002
PNG
(2-(3'-(ethylsulfonyl)-5-(trifluoromethyl)biphenyl-...)
Show SMILES CCS(=O)(=O)c1cccc(c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C17H15F3O5S/c1-2-26(23,24)13-5-3-4-11(8-13)14-9-12(17(18,19)20)6-7-15(14)25-10-16(21)22/h3-9H,2,10H2,1H3,(H,21,22)
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n/an/a 56n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Chemoattractant receptor-homologous molecule expressed on Th2 cells


(Cavia porcellus)
BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a 63n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Binding affinity to guinea pig CRTh2 receptor


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344987
PNG
(2-(5-ethyl-4'-(methylsulfonyl)biphenyl-2-yloxy)ace...)
Show SMILES CCc1ccc(OCC(O)=O)c(c1)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C17H18O5S/c1-3-12-4-9-16(22-11-17(18)19)15(10-12)13-5-7-14(8-6-13)23(2,20)21/h4-10H,3,11H2,1-2H3,(H,18,19)
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n/an/a 79n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345004
PNG
(2-(4'-cyano-5-(trifluoromethyl)biphenyl-2-yloxy)ac...)
Show SMILES OC(=O)COc1ccc(cc1-c1ccc(cc1)C#N)C(F)(F)F
Show InChI InChI=1S/C16H10F3NO3/c17-16(18,19)12-5-6-14(23-9-15(21)22)13(7-12)11-3-1-10(8-20)2-4-11/h1-7H,9H2,(H,21,22)
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n/an/a 126n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344990
PNG
(CHEMBL1778640 | [2-(1,1-dioxido-2,3-dihydro-1-benz...)
Show SMILES OC(=O)COc1ccc(cc1-c1ccc2c(CCS2(=O)=O)c1)C(F)(F)F
Show InChI InChI=1S/C17H13F3O5S/c18-17(19,20)12-2-3-14(25-9-16(21)22)13(8-12)10-1-4-15-11(7-10)5-6-26(15,23)24/h1-4,7-8H,5-6,9H2,(H,21,22)
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n/an/a 126n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345014
PNG
(2-(5-bromobiphenyl-2-yloxy)acetic acid | CHEMBL177...)
Show SMILES OC(=O)COc1ccc(Br)cc1-c1ccccc1
Show InChI InChI=1S/C14H11BrO3/c15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
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n/an/a 158n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTh2 receptor expressed in HEK cells assessed as inhibition of PGD2-induced calcium flux


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345018
PNG
(2-(5-nitrobiphenyl-2-yloxy)acetic acid | CHEMBL177...)
Show SMILES OC(=O)COc1ccc(cc1-c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c16-14(17)9-20-13-7-6-11(15(18)19)8-12(13)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
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n/an/a 178n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTh2 receptor expressed in HEK cells assessed as inhibition of PGD2-induced calcium flux


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344980
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCC(Oc1ccc(cc1-c1ccc(cc1C)S(=O)(=O)CC)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C20H21F3O5S/c1-4-17(19(24)25)28-18-9-6-13(20(21,22)23)11-16(18)15-8-7-14(10-12(15)3)29(26,27)5-2/h6-11,17H,4-5H2,1-3H3,(H,24,25)
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n/an/a 178n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345018
PNG
(2-(5-nitrobiphenyl-2-yloxy)acetic acid | CHEMBL177...)
Show SMILES OC(=O)COc1ccc(cc1-c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c16-14(17)9-20-13-7-6-11(15(18)19)8-12(13)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
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n/an/a 251n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345012
PNG
(2-(5-cyanobiphenyl-2-yloxy)acetic acid | CHEMBL177...)
Show SMILES OC(=O)COc1ccc(cc1-c1ccccc1)C#N
Show InChI InChI=1S/C15H11NO3/c16-9-11-6-7-14(19-10-15(17)18)13(8-11)12-4-2-1-3-5-12/h1-8H,10H2,(H,17,18)
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n/an/a 251n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTh2 receptor expressed in HEK cells assessed as inhibition of PGD2-induced calcium flux


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345005
PNG
(2-(4'-methoxy-5-(trifluoromethyl)biphenyl-2-yloxy)...)
Show SMILES COc1ccc(cc1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C16H13F3O4/c1-22-12-5-2-10(3-6-12)13-8-11(16(17,18)19)4-7-14(13)23-9-15(20)21/h2-8H,9H2,1H3,(H,20,21)
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n/an/a 251n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345017
PNG
(2-(5-chlorobiphenyl-2-yloxy)acetic acid | CHEMBL17...)
Show SMILES OC(=O)COc1ccc(Cl)cc1-c1ccccc1
Show InChI InChI=1S/C14H11ClO3/c15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
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n/an/a 251n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344983
PNG
(2-(5-chloro-4'-(ethylsulfonyl)-2'-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(O)=O)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H14ClF3O5S/c1-2-27(24,25)11-4-5-12(14(8-11)17(19,20)21)13-7-10(18)3-6-15(13)26-9-16(22)23/h3-8H,2,9H2,1H3,(H,22,23)
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n/an/a 293n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345014
PNG
(2-(5-bromobiphenyl-2-yloxy)acetic acid | CHEMBL177...)
Show SMILES OC(=O)COc1ccc(Br)cc1-c1ccccc1
Show InChI InChI=1S/C14H11BrO3/c15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
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n/an/a 316n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345012
PNG
(2-(5-cyanobiphenyl-2-yloxy)acetic acid | CHEMBL177...)
Show SMILES OC(=O)COc1ccc(cc1-c1ccccc1)C#N
Show InChI InChI=1S/C15H11NO3/c16-9-11-6-7-14(19-10-15(17)18)13(8-11)12-4-2-1-3-5-12/h1-8H,10H2,(H,17,18)
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n/an/a 355n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344981
PNG
((2S)-2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluorom...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1O[C@@H](C)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C19H19F3O5S/c1-4-28(25,26)14-6-7-15(11(2)9-14)16-10-13(19(20,21)22)5-8-17(16)27-12(3)18(23)24/h5-10,12H,4H2,1-3H3,(H,23,24)/t12-/m0/s1
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n/an/a 355n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345013
PNG
(2-(5-(thiazol-2-yl)biphenyl-2-yloxy)acetic acid | ...)
Show SMILES OC(=O)COc1ccc(cc1-c1ccccc1)-c1nccs1
Show InChI InChI=1S/C17H13NO3S/c19-16(20)11-21-15-7-6-13(17-18-8-9-22-17)10-14(15)12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20)
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n/an/a 501n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTh2 receptor expressed in HEK cells assessed as inhibition of PGD2-induced calcium flux


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345011
PNG
(2-(5-(methylsulfonyl)biphenyl-2-yloxy)acetic acid ...)
Show SMILES CS(=O)(=O)c1ccc(OCC(O)=O)c(c1)-c1ccccc1
Show InChI InChI=1S/C15H14O5S/c1-21(18,19)12-7-8-14(20-10-15(16)17)13(9-12)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)
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n/an/a 541n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345015
PNG
(2-(5-methylbiphenyl-2-yloxy)acetic acid | CHEMBL17...)
Show SMILES Cc1ccc(OCC(O)=O)c(c1)-c1ccccc1
Show InChI InChI=1S/C15H14O3/c1-11-7-8-14(18-10-15(16)17)13(9-11)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17)
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n/an/a 708n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Antagonist activity at human CRTh2 receptor expressed in HEK cells assessed as inhibition of PGD2-induced calcium flux


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345015
PNG
(2-(5-methylbiphenyl-2-yloxy)acetic acid | CHEMBL17...)
Show SMILES Cc1ccc(OCC(O)=O)c(c1)-c1ccccc1
Show InChI InChI=1S/C15H14O3/c1-11-7-8-14(18-10-15(16)17)13(9-11)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,17)
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n/an/a 794n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344976
PNG
(5-((4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethy...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCc1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C18H17F3N4O3S/c1-3-29(26,27)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)28-10-17-22-24-25-23-17/h4-9H,3,10H2,1-2H3,(H,22,23,24,25)
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n/an/a 891n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345013
PNG
(2-(5-(thiazol-2-yl)biphenyl-2-yloxy)acetic acid | ...)
Show SMILES OC(=O)COc1ccc(cc1-c1ccccc1)-c1nccs1
Show InChI InChI=1S/C17H13NO3S/c19-16(20)11-21-15-7-6-13(17-18-8-9-22-17)10-14(15)12-4-2-1-3-5-12/h1-10H,11H2,(H,19,20)
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n/an/a 1.78E+3n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344979
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OC(C)(C)C(O)=O)C(F)(F)F
Show InChI InChI=1S/C20H21F3O5S/c1-5-29(26,27)14-7-8-15(12(2)10-14)16-11-13(20(21,22)23)6-9-17(16)28-19(3,4)18(24)25/h6-11H,5H2,1-4H3,(H,24,25)
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n/an/a 3.98E+3n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50344977
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(N)=O)C(F)(F)F
Show InChI InChI=1S/C18H18F3NO4S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H2,22,23)
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n/an/a 5.65E+3n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50345010
PNG
(2-(5-aminobiphenyl-2-yloxy)acetic acid | CHEMBL177...)
Show SMILES Nc1ccc(OCC(O)=O)c(c1)-c1ccccc1
Show InChI InChI=1S/C14H13NO3/c15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/h1-8H,9,15H2,(H,16,17)
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n/an/a 8.91E+3n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50344991
PNG
(2-(4'-(ethylsulfonyl)-2'-methyl-5-(trifluoromethyl...)
Show SMILES CCS(=O)(=O)c1ccc(c(C)c1)-c1cc(ccc1OCC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 21: 3616-21 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.101
BindingDB Entry DOI: 10.7270/Q2S46S9Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%