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Compile Data Set for Download or QSAR

Found 291 hits with Last Name = 'teague' and Initial = 's'   
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
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM86054
PNG
(5'-IODORESINIFERATOXIN | I-RTX)
Show SMILES COc1cc(CC(=O)OCC2=CC[C@H]3[C@@H](C=C(C)C3=O)[C@]34O[C@]5(Cc6ccccc6)O[C@H]([C@H]23)[C@](C[C@H]4C)(O5)C(C)=C)cc(I)c1O |t:10,15,THB:37:22:32:35.34.33,23:22:32:35.34.33|
Show InChI InChI=1S/C37H39IO8/c1-20(2)35-17-22(4)37-27-13-21(3)32(40)26(27)12-11-25(19-43-30(39)16-24-14-28(38)33(41)29(15-24)42-5)31(37)34(35)44-36(45-35,46-37)18-23-9-7-6-8-10-23/h6-11,13-15,22,26-27,31,34,41H,1,12,16-19H2,2-5H3/t22-,26+,27-,31+,34-,35-,36-,37+/m1/s1
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0.390n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1052-60 (2002)


Article DOI: 10.1124/jpet.102.040394
BindingDB Entry DOI: 10.7270/Q279437S
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM86054
PNG
(5'-IODORESINIFERATOXIN | I-RTX)
Show SMILES COc1cc(CC(=O)OCC2=CC[C@H]3[C@@H](C=C(C)C3=O)[C@]34O[C@]5(Cc6ccccc6)O[C@H]([C@H]23)[C@](C[C@H]4C)(O5)C(C)=C)cc(I)c1O |t:10,15,THB:37:22:32:35.34.33,23:22:32:35.34.33|
Show InChI InChI=1S/C37H39IO8/c1-20(2)35-17-22(4)37-27-13-21(3)32(40)26(27)12-11-25(19-43-30(39)16-24-14-28(38)33(41)29(15-24)42-5)31(37)34(35)44-36(45-35,46-37)18-23-9-7-6-8-10-23/h6-11,13-15,22,26-27,31,34,41H,1,12,16-19H2,2-5H3/t22-,26+,27-,31+,34-,35-,36-,37+/m1/s1
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6.70n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1052-60 (2002)


Article DOI: 10.1124/jpet.102.040394
BindingDB Entry DOI: 10.7270/Q279437S
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50282772
PNG
(CHEMBL290015 | SLB-606)
Show SMILES CO[C@@H](\C=C/C)[C@@H]1CC[C@@H](C)[C@@](O)(O1)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H]([C@H](C)C[C@@H]1CC[C@@H](O)[C@@H](C1)OC)[C@H](C)[C@@H](O)CC(=O)C(CC=C)CC=C
Show InChI InChI=1S/C42H67NO11/c1-9-14-30(15-10-2)34(46)25-33(45)28(6)38(26(4)23-29-19-20-32(44)37(24-29)52-8)53-41(49)31-17-12-13-22-43(31)40(48)39(47)42(50)27(5)18-21-36(54-42)35(51-7)16-11-3/h9-11,16,26-33,35-38,44-45,50H,1-2,12-15,17-25H2,3-8H3/b16-11-/t26-,27-,28-,29+,31+,32-,33+,35+,36+,37-,38-,42-/m1/s1
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207n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards immunophilin cytosolic protein FK506 binding protein 12 was determined


Bioorg Med Chem Lett 4: 1581-1584 (1994)


Article DOI: 10.1016/S0960-894X(01)80570-9
BindingDB Entry DOI: 10.7270/Q2Z31ZKX
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50282773
PNG
(CHEMBL418618 | Macrocyclic FK506 derivative)
Show SMILES CCC[C@H](\C=C(/C)C[C@H](C)C[C@H](OC)C1O[C@](O)([C@H](C)C[C@@H]1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](C(C)C)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC)C(C)=O
Show InChI InChI=1S/C44H73NO11/c1-12-15-33(31(8)46)21-27(4)20-28(5)22-37(53-10)40-38(54-11)24-30(7)44(51,56-40)41(48)42(49)45-19-14-13-16-34(45)43(50)55-39(26(2)3)29(6)23-32-17-18-35(47)36(25-32)52-9/h21,23,26,28,30,32-40,47,51H,12-20,22,24-25H2,1-11H3/b27-21+,29-23+/t28-,30+,32-,33+,34-,35+,36+,37-,38-,39-,40?,44+/m0/s1
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400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards immunophilin cytosolic protein FK506 binding protein 12 was determined


Bioorg Med Chem Lett 4: 1581-1584 (1994)


Article DOI: 10.1016/S0960-894X(01)80570-9
BindingDB Entry DOI: 10.7270/Q2Z31ZKX
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM20284
PNG
(CHEMBL391997 | CPZ | Capsazepine | N-[2-(4-chlorop...)
Show SMILES Oc1cc2CCCN(Cc2cc1O)C(=S)NCCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)
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4.30E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by PDSP Ki Database




J Pharmacol Exp Ther 303: 1052-60 (2002)


Article DOI: 10.1124/jpet.102.040394
BindingDB Entry DOI: 10.7270/Q279437S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357127
PNG
(CHEMBL1917440)
Show SMILES Cc1c(Sc2ccc(Cl)cc2)c2c(cccc2n1CC(O)=O)-c1cnccn1
Show InChI InChI=1S/C21H16ClN3O2S/c1-13-21(28-15-7-5-14(22)6-8-15)20-16(17-11-23-9-10-24-17)3-2-4-18(20)25(13)12-19(26)27/h2-11H,12H2,1H3,(H,26,27)
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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 human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357125
PNG
(CHEMBL1917438)
Show SMILES Cc1c(Sc2ccc(Cl)cc2)c2c(cccc2n1CC(O)=O)-c1ccccc1
Show InChI InChI=1S/C23H18ClNO2S/c1-15-23(28-18-12-10-17(24)11-13-18)22-19(16-6-3-2-4-7-16)8-5-9-20(22)25(15)14-21(26)27/h2-13H,14H2,1H3,(H,26,27)
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357112
PNG
(CHEMBL1917427)
Show SMILES Cc1c(Sc2ccc(Cl)cc2)c2c(C)c(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C18H15ClFNO2S/c1-10-14(20)7-8-15-17(10)18(11(2)21(15)9-16(22)23)24-13-5-3-12(19)4-6-13/h3-8H,9H2,1-2H3,(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
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357105
PNG
(CHEMBL1917443)
Show SMILES Cc1c(Sc2ccc(cc2)S(C)(=O)=O)c2cc(C)ccc2n1CC(O)=O
Show InChI InChI=1S/C19H19NO4S2/c1-12-4-9-17-16(10-12)19(13(2)20(17)11-18(21)22)25-14-5-7-15(8-6-14)26(3,23)24/h4-10H,11H2,1-3H3,(H,21,22)
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n/an/a 1.40n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357149
PNG
(CHEMBL1917426)
Show SMILES Cc1c(Sc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C17H13ClFNO2S/c1-10-17(23-13-5-2-11(18)3-6-13)14-8-12(19)4-7-15(14)20(10)9-16(21)22/h2-8H,9H2,1H3,(H,21,22)
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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 human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357104
PNG
(CHEMBL1917433)
Show SMILES Cc1c(Sc2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(O)=O
Show InChI InChI=1S/C18H17ClN2O4S2/c1-11-18(26-13-8-6-12(19)7-9-13)17-14(20-27(2,24)25)4-3-5-15(17)21(11)10-16(22)23/h3-9,20H,10H2,1-2H3,(H,22,23)
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n/an/a 1.80n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50188311
PNG
(2-(3-(8-chloroquinolin-4-yl)-2,5-dimethyl-1H-indol...)
Show SMILES Cc1c(-c2ccnc3c(Cl)cccc23)c2cc(C)ccc2n1CC(O)=O |(10.93,-.53,;9.39,-.54,;8.49,-1.8,;8.97,-3.27,;10.47,-3.56,;10.96,-5.02,;9.94,-6.18,;8.43,-5.87,;7.42,-7.01,;7.91,-8.47,;5.92,-6.71,;5.43,-5.25,;6.45,-4.1,;7.95,-4.41,;7.01,-1.33,;5.67,-2.1,;4.34,-1.33,;3,-2.1,;4.34,.22,;5.67,.99,;7,.22,;8.48,.71,;8.95,2.17,;10.46,2.5,;11.5,1.36,;10.93,3.97,)|
Show InChI InChI=1S/C21H17ClN2O2/c1-12-6-7-18-16(10-12)20(13(2)24(18)11-19(25)26)14-8-9-23-21-15(14)4-3-5-17(21)22/h3-10H,11H2,1-2H3,(H,25,26)
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n/an/a 2.30n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells


Bioorg Med Chem Lett 16: 4287-90 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357129
PNG
(CHEMBL1917442)
Show SMILES Cc1c(Sc2ccccc2Cl)c2cc(C)ccc2n1CC(O)=O
Show InChI InChI=1S/C18H16ClNO2S/c1-11-7-8-15-13(9-11)18(12(2)20(15)10-17(21)22)23-16-6-4-3-5-14(16)19/h3-9H,10H2,1-2H3,(H,21,22)
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n/an/a 2.60n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50188301
PNG
(2-(2,5-dimethyl-3-(8-methylquinolin-4-yl)-1H-indol...)
Show SMILES Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(O)=O |(-2.12,-2.68,;-3.66,-2.69,;-4.56,-3.95,;-4.08,-5.41,;-2.58,-5.71,;-2.09,-7.17,;-3.11,-8.33,;-4.62,-8.02,;-5.63,-9.15,;-5.14,-10.61,;-7.13,-8.85,;-7.62,-7.39,;-6.6,-6.25,;-5.1,-6.56,;-6.04,-3.48,;-7.38,-4.24,;-8.72,-3.47,;-10.05,-4.24,;-8.71,-1.93,;-7.38,-1.16,;-6.05,-1.92,;-4.57,-1.44,;-4.1,.03,;-2.6,.35,;-1.56,-.78,;-2.12,1.82,)|
Show InChI InChI=1S/C22H20N2O2/c1-13-7-8-19-18(11-13)21(15(3)24(19)12-20(25)26)16-9-10-23-22-14(2)5-4-6-17(16)22/h4-11H,12H2,1-3H3,(H,25,26)
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n/an/a 2.60n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells


Bioorg Med Chem Lett 16: 4287-90 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357128
PNG
(CHEMBL1917441)
Show SMILES Cc1c(Sc2cccc(Cl)c2)c2cc(C)ccc2n1CC(O)=O
Show InChI InChI=1S/C18H16ClNO2S/c1-11-6-7-16-15(8-11)18(12(2)20(16)10-17(21)22)23-14-5-3-4-13(19)9-14/h3-9H,10H2,1-2H3,(H,21,22)
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357126
PNG
(CHEMBL1917439)
Show SMILES Cc1c(Sc2ccc(Cl)cc2)c2cc(ccc2n1CC(O)=O)-c1ccccc1
Show InChI InChI=1S/C23H18ClNO2S/c1-15-23(28-19-10-8-18(24)9-11-19)20-13-17(16-5-3-2-4-6-16)7-12-21(20)25(15)14-22(26)27/h2-13H,14H2,1H3,(H,26,27)
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n/an/a 3.5n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357144
PNG
(CHEMBL1917458)
Show SMILES CCS(=O)(=O)c1ccc(Oc2c(C)n(CC(O)=O)c3ccc(cc23)C(F)(F)F)cc1
Show InChI InChI=1S/C20H18F3NO5S/c1-3-30(27,28)15-7-5-14(6-8-15)29-19-12(2)24(11-18(25)26)17-9-4-13(10-16(17)19)20(21,22)23/h4-10H,3,11H2,1-2H3,(H,25,26)
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n/an/a 3.5n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357124
PNG
(CHEMBL1917437)
Show SMILES Cc1c(Sc2ccc(Cl)cc2)c2c(cccc2n1CC(O)=O)-c1nccs1
Show InChI InChI=1S/C20H15ClN2O2S2/c1-12-19(27-14-7-5-13(21)6-8-14)18-15(20-22-9-10-26-20)3-2-4-16(18)23(12)11-17(24)25/h2-10H,11H2,1H3,(H,24,25)
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n/an/a 3.5n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357142
PNG
(CHEMBL1917456)
Show SMILES Cc1c(Oc2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(O)=O
Show InChI InChI=1S/C18H17ClN2O5S/c1-11-18(26-13-8-6-12(19)7-9-13)17-14(20-27(2,24)25)4-3-5-15(17)21(11)10-16(22)23/h3-9,20H,10H2,1-2H3,(H,22,23)
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n/an/a 3.5n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357146
PNG
(CHEMBL1917460)
Show SMILES Cc1c(Oc2ccc(Cl)cc2)c2c(cccc2n1CC(O)=O)-c1ccccc1
Show InChI InChI=1S/C23H18ClNO3/c1-15-23(28-18-12-10-17(24)11-13-18)22-19(16-6-3-2-4-7-16)8-5-9-20(22)25(15)14-21(26)27/h2-13H,14H2,1H3,(H,26,27)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357102
PNG
(CHEMBL1914489)
Show SMILES CC(=O)Nc1cccc2n(CC(O)=O)c(C)c(Sc3ccc(Cl)cc3)c12
Show InChI InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
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n/an/a 4.30n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357140
PNG
(CHEMBL1917454)
Show SMILES Cc1c(Oc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(O)=O
Show InChI InChI=1S/C17H13ClFNO3/c1-10-17(23-13-5-2-11(18)3-6-13)14-8-12(19)4-7-15(14)20(10)9-16(21)22/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50188300
PNG
(2-(2,5-dimethyl-3-(7-(trifluoromethyl)quinolin-4-y...)
Show SMILES Cc1c(-c2ccnc3cc(ccc23)C(F)(F)F)c2cc(C)ccc2n1CC(O)=O |(11.76,-35.94,;10.22,-35.95,;9.31,-37.22,;9.8,-38.68,;11.3,-38.98,;11.79,-40.43,;10.76,-41.59,;9.25,-41.28,;8.24,-42.42,;6.75,-42.12,;6.26,-40.66,;7.28,-39.52,;8.77,-39.82,;5.73,-43.27,;4.63,-44.36,;6.85,-44.33,;4.61,-42.21,;7.83,-36.74,;6.49,-37.51,;5.16,-36.74,;3.83,-37.51,;5.16,-35.19,;6.49,-34.42,;7.83,-35.19,;9.3,-34.7,;9.77,-33.24,;11.28,-32.91,;12.32,-34.05,;11.76,-31.44,)|
Show InChI InChI=1S/C22H17F3N2O2/c1-12-3-6-19-17(9-12)21(13(2)27(19)11-20(28)29)16-7-8-26-18-10-14(22(23,24)25)4-5-15(16)18/h3-10H,11H2,1-2H3,(H,28,29)
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n/an/a 5.40n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells


Bioorg Med Chem Lett 16: 4287-90 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50188305
PNG
(2-(2,5-dimethyl-3-(8-(trifluoromethyl)quinolin-4-y...)
Show SMILES Cc1c(-c2ccnc3c(cccc23)C(F)(F)F)c2cc(C)ccc2n1CC(O)=O |(26.72,-33.91,;25.18,-33.91,;24.27,-35.18,;24.75,-36.64,;26.26,-36.94,;26.74,-38.39,;25.72,-39.55,;24.21,-39.24,;23.2,-40.38,;21.7,-40.08,;21.21,-38.62,;22.23,-37.48,;23.73,-37.79,;23.69,-41.84,;24.08,-43.32,;25.16,-41.4,;22.22,-42.29,;22.79,-34.71,;21.45,-35.47,;20.12,-34.7,;18.78,-35.47,;20.12,-33.16,;21.45,-32.39,;22.78,-33.15,;24.26,-32.67,;24.73,-31.2,;26.24,-30.88,;27.28,-32.01,;26.71,-29.41,)|
Show InChI InChI=1S/C22H17F3N2O2/c1-12-6-7-18-16(10-12)20(13(2)27(18)11-19(28)29)14-8-9-26-21-15(14)4-3-5-17(21)22(23,24)25/h3-10H,11H2,1-2H3,(H,28,29)
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells


Bioorg Med Chem Lett 16: 4287-90 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357113
PNG
(CHEMBL1917428)
Show SMILES Cc1c(Sc2ccc(Cl)cc2)c2c(C#N)c(Cl)ccc2n1CC(O)=O
Show InChI InChI=1S/C18H12Cl2N2O2S/c1-10-18(25-12-4-2-11(19)3-5-12)17-13(8-21)14(20)6-7-15(17)22(10)9-16(23)24/h2-7H,9H2,1H3,(H,23,24)
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n/an/a 6.10n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50188309
PNG
(2-(3-(8-fluoroquinolin-4-yl)-2,5-dimethyl-1H-indol...)
Show SMILES Cc1c(-c2ccnc3c(F)cccc23)c2cc(C)ccc2n1CC(O)=O |(24.76,-.53,;23.22,-.54,;22.31,-1.8,;22.79,-3.27,;24.3,-3.56,;24.78,-5.02,;23.76,-6.18,;22.25,-5.87,;21.24,-7.01,;21.73,-8.47,;19.74,-6.71,;19.25,-5.25,;20.27,-4.1,;21.77,-4.41,;20.83,-1.33,;19.49,-2.1,;18.16,-1.33,;16.82,-2.1,;18.16,.22,;19.49,.99,;20.82,.22,;22.3,.71,;22.77,2.17,;24.28,2.5,;25.32,1.36,;24.75,3.97,)|
Show InChI InChI=1S/C21H17FN2O2/c1-12-6-7-18-16(10-12)20(13(2)24(18)11-19(25)26)14-8-9-23-21-15(14)4-3-5-17(21)22/h3-10H,11H2,1-2H3,(H,25,26)
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n/an/a 7.10n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells


Bioorg Med Chem Lett 16: 4287-90 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357133
PNG
(CHEMBL1917447)
Show SMILES Cc1c(c2cc(F)ccc2n1CC(O)=O)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H13ClFNO4S/c1-10-17(25(23,24)13-5-2-11(18)3-6-13)14-8-12(19)4-7-15(14)20(10)9-16(21)22/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 7.10n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357135
PNG
(CHEMBL1917449)
Show SMILES CC(=O)Nc1cccc2n(CC(O)=O)c(C)c(c12)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H17ClN2O5S/c1-11-19(28(26,27)14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
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n/an/a 7.10n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357130
PNG
(CHEMBL1917444)
Show SMILES COc1ccc(Sc2c(C)n(CC(O)=O)c3ccc(C)cc23)cc1
Show InChI InChI=1S/C19H19NO3S/c1-12-4-9-17-16(10-12)19(13(2)20(17)11-18(21)22)24-15-7-5-14(23-3)6-8-15/h4-10H,11H2,1-3H3,(H,21,22)
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n/an/a 7.10n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357136
PNG
(CHEMBL1917450)
Show SMILES Cc1c(c2c(NS(C)(=O)=O)cccc2n1CC(O)=O)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H17ClN2O6S2/c1-11-18(29(26,27)13-8-6-12(19)7-9-13)17-14(20-28(2,24)25)4-3-5-15(17)21(11)10-16(22)23/h3-9,20H,10H2,1-2H3,(H,22,23)
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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 human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50188307
PNG
(2-(3-(7-chloroquinolin-4-yl)-2,5-dimethyl-1H-indol...)
Show SMILES Cc1c(-c2ccnc3cc(Cl)ccc23)c2cc(C)ccc2n1CC(O)=O |(-.89,-17.71,;-2.43,-17.72,;-3.33,-18.98,;-2.85,-20.44,;-1.35,-20.74,;-.86,-22.2,;-1.89,-23.36,;-3.4,-23.04,;-4.41,-24.19,;-5.9,-23.88,;-6.92,-25.04,;-6.39,-22.43,;-5.37,-21.28,;-3.88,-21.59,;-4.82,-18.51,;-6.15,-19.27,;-7.49,-18.5,;-8.82,-19.27,;-7.49,-16.96,;-6.16,-16.19,;-4.82,-16.95,;-3.34,-16.47,;-2.87,-15,;-1.37,-14.68,;-.33,-15.81,;-.89,-13.21,)|
Show InChI InChI=1S/C21H17ClN2O2/c1-12-3-6-19-17(9-12)21(13(2)24(19)11-20(25)26)16-7-8-23-18-10-14(22)4-5-15(16)18/h3-10H,11H2,1-2H3,(H,25,26)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells


Bioorg Med Chem Lett 16: 4287-90 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357102
PNG
(CHEMBL1914489)
Show SMILES CC(=O)Nc1cccc2n(CC(O)=O)c(C)c(Sc3ccc(Cl)cc3)c12
Show InChI InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
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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 against human CRTh2 receptor in human eosinophils assessed as inhibition of DK-PGD2-induced CD11b expression


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357117
PNG
(CHEMBL1917432)
Show SMILES Cc1c(Sc2ccc(Cl)cc2)c2c(cccc2n1CC(O)=O)S(C)(=O)=O
Show InChI InChI=1S/C18H16ClNO4S2/c1-11-18(25-13-8-6-12(19)7-9-13)17-14(20(11)10-16(21)22)4-3-5-15(17)26(2,23)24/h3-9H,10H2,1-2H3,(H,21,22)
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n/an/a 11n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50188299
PNG
(2-(3-(8-methoxyquinolin-4-yl)-2,5-dimethyl-1H-indo...)
Show SMILES COc1cccc2c(ccnc12)-c1c(C)n(CC(O)=O)c2ccc(C)cc12 |(-5.5,-28.92,;-4.48,-27.76,;-4.97,-26.3,;-6.47,-26,;-6.96,-24.54,;-5.94,-23.4,;-4.44,-23.71,;-3.42,-22.56,;-1.92,-22.86,;-1.43,-24.32,;-2.45,-25.48,;-3.96,-25.16,;-3.9,-21.1,;-3,-19.84,;-1.46,-19.83,;-3.91,-18.59,;-3.44,-17.12,;-1.93,-16.8,;-.89,-17.93,;-1.46,-15.33,;-5.39,-19.07,;-6.72,-18.31,;-8.05,-19.08,;-8.05,-20.62,;-9.39,-21.39,;-6.72,-21.39,;-5.38,-20.63,)|
Show InChI InChI=1S/C22H20N2O3/c1-13-7-8-18-17(11-13)21(14(2)24(18)12-20(25)26)15-9-10-23-22-16(15)5-4-6-19(22)27-3/h4-11H,12H2,1-3H3,(H,25,26)
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n/an/a 11n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells


Bioorg Med Chem Lett 16: 4287-90 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357141
PNG
(CHEMBL1917455)
Show SMILES Cc1c(Oc2ccc(Cl)cc2)c2cc(ccc2n1CC(O)=O)C(F)(F)F
Show InChI InChI=1S/C18H13ClF3NO3/c1-10-17(26-13-5-3-12(19)4-6-13)14-8-11(18(20,21)22)2-7-15(14)23(10)9-16(24)25/h2-8H,9H2,1H3,(H,24,25)
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n/an/a 11n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357120
PNG
(CHEMBL1917419)
Show SMILES Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ccc2n1CC(O)=O
Show InChI InChI=1S/C17H13Cl2NO2S/c1-10-17(23-13-5-2-11(18)3-6-13)14-8-12(19)4-7-15(14)20(10)9-16(21)22/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357103
PNG
(CHEMBL1917418)
Show SMILES Cc1c(Sc2ccc(Cl)cc2)c2cc(C)ccc2n1CC(O)=O
Show InChI InChI=1S/C18H16ClNO2S/c1-11-3-8-16-15(9-11)18(12(2)20(16)10-17(21)22)23-14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3,(H,21,22)
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n/an/a 15n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50422605
PNG
(CHEMBL407960)
Show SMILES COc1ccc(OC)c(CNc2[nH]nc3ccnc(Oc4ccccc4)c23)c1
Show InChI InChI=1S/C21H20N4O3/c1-26-16-8-9-18(27-2)14(12-16)13-23-20-19-17(24-25-20)10-11-22-21(19)28-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H2,23,24,25)
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MMDB

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n/an/a 16n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Negative log of inhibitiory concentration determined against c-Jun N-terminal kinase (Activity reported against the isolated JNK-1 enzyme)


Bioorg Med Chem Lett 15: 3459-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.008
BindingDB Entry DOI: 10.7270/Q2QC04SW
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50188314
PNG
(2-(2,5-dimethyl-3-(2-methylquinolin-4-yl)-1H-indol...)
Show SMILES Cc1c(-c2cc(C)nc3ccccc23)c2cc(C)ccc2n1CC(O)=O |(28.12,-18.42,;26.58,-18.43,;25.68,-19.69,;26.16,-21.15,;27.66,-21.45,;28.15,-22.91,;29.66,-23.22,;27.13,-24.07,;25.62,-23.76,;24.61,-24.9,;23.11,-24.59,;22.62,-23.14,;23.64,-21.99,;25.14,-22.3,;24.2,-19.22,;22.86,-19.99,;21.52,-19.22,;20.19,-19.98,;21.53,-17.67,;22.86,-16.9,;24.19,-17.66,;25.67,-17.18,;26.14,-15.72,;27.64,-15.39,;28.68,-16.53,;28.12,-13.92,)|
Show InChI InChI=1S/C22H20N2O2/c1-13-8-9-20-18(10-13)22(15(3)24(20)12-21(25)26)17-11-14(2)23-19-7-5-4-6-16(17)19/h4-11H,12H2,1-3H3,(H,25,26)
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n/an/a 18n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells


Bioorg Med Chem Lett 16: 4287-90 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50188308
PNG
(2-(3-(8-cyanoquinolin-4-yl)-2,5-dimethyl-1H-indol-...)
Show SMILES Cc1c(-c2ccnc3c(cccc23)C#N)c2cc(C)ccc2n1CC(O)=O |(27.67,-17.48,;26.13,-17.49,;25.23,-18.76,;25.71,-20.22,;27.21,-20.52,;27.7,-21.97,;26.68,-23.13,;25.17,-22.82,;24.15,-23.96,;22.66,-23.66,;22.17,-22.2,;23.19,-21.06,;24.68,-21.37,;24.65,-25.42,;25.14,-26.88,;23.74,-18.28,;22.41,-19.05,;21.07,-18.28,;19.73,-19.05,;21.07,-16.73,;22.4,-15.96,;23.74,-16.73,;25.22,-16.24,;25.69,-14.78,;27.19,-14.45,;28.23,-15.59,;27.67,-12.98,)|
Show InChI InChI=1S/C22H17N3O2/c1-13-6-7-19-18(10-13)21(14(2)25(19)12-20(26)27)16-8-9-24-22-15(11-23)4-3-5-17(16)22/h3-10H,12H2,1-2H3,(H,26,27)
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n/an/a 18n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells


Bioorg Med Chem Lett 16: 4287-90 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357143
PNG
(CHEMBL1917457)
Show SMILES CC(=O)Nc1cccc2n(CC(O)=O)c(C)c(Oc3ccc(Cl)cc3)c12
Show InChI InChI=1S/C19H17ClN2O4/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
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n/an/a 18n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357119
PNG
(CHEMBL1917417)
Show SMILES Cc1c(Sc2ccccc2)c2cc(C)ccc2n1CC(O)=O
Show InChI InChI=1S/C18H17NO2S/c1-12-8-9-16-15(10-12)18(13(2)19(16)11-17(20)21)22-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21)
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50188313
PNG
(2-(2,5-dimethyl-3-(quinolin-4-yl)-1H-indol-1-yl)ac...)
Show SMILES Cc1c(-c2ccnc3ccccc23)c2cc(C)ccc2n1CC(O)=O |(12.8,-17.54,;11.26,-17.55,;10.36,-18.82,;10.84,-20.28,;12.34,-20.58,;12.83,-22.03,;11.81,-23.19,;10.3,-22.88,;9.29,-24.02,;7.79,-23.72,;7.3,-22.26,;8.32,-21.12,;9.82,-21.43,;8.87,-18.34,;7.54,-19.11,;6.2,-18.34,;4.87,-19.11,;6.21,-16.8,;7.53,-16.02,;8.87,-16.79,;10.35,-16.31,;10.82,-14.84,;12.32,-14.51,;13.36,-15.65,;12.8,-13.04,)|
Show InChI InChI=1S/C21H18N2O2/c1-13-7-8-19-17(11-13)21(14(2)23(19)12-20(24)25)16-9-10-22-18-6-4-3-5-15(16)18/h3-11H,12H2,1-2H3,(H,24,25)
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n/an/a 21n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells


Bioorg Med Chem Lett 16: 4287-90 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50188310
PNG
(2-(2,5-dimethyl-3-(8-(methylsulfonyl)quinolin-4-yl...)
Show SMILES Cc1c(-c2ccnc3c(cccc23)S(C)(=O)=O)c2cc(C)ccc2n1CC(O)=O |(13.57,-17.56,;12.03,-17.57,;11.12,-18.83,;11.61,-20.29,;13.11,-20.59,;13.6,-22.05,;12.57,-23.21,;11.06,-22.89,;10.05,-24.03,;8.56,-23.73,;8.07,-22.27,;9.09,-21.13,;10.58,-21.44,;10.54,-25.49,;11.04,-26.95,;11.87,-24.71,;9.2,-26.25,;9.64,-18.36,;8.31,-19.12,;6.97,-18.35,;5.64,-19.12,;6.97,-16.81,;8.3,-16.04,;9.64,-16.8,;11.12,-16.32,;11.59,-14.85,;13.09,-14.53,;14.13,-15.66,;13.57,-13.06,)|
Show InChI InChI=1S/C22H20N2O4S/c1-13-7-8-18-17(11-13)21(14(2)24(18)12-20(25)26)15-9-10-23-22-16(15)5-4-6-19(22)29(3,27)28/h4-11H,12H2,1-3H3,(H,25,26)
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n/an/a 23n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells


Bioorg Med Chem Lett 16: 4287-90 (2006)


Article DOI: 10.1016/j.bmcl.2006.05.062
BindingDB Entry DOI: 10.7270/Q2G44PX7
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357119
PNG
(CHEMBL1917417)
Show SMILES Cc1c(Sc2ccccc2)c2cc(C)ccc2n1CC(O)=O
Show InChI InChI=1S/C18H17NO2S/c1-12-8-9-16-15(10-12)18(13(2)19(16)11-17(20)21)22-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,21)
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n/an/a 25n/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: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357111
PNG
(CHEMBL1917425)
Show SMILES Cc1c(Sc2ccc(Cl)cc2)c2c(Cl)cccc2n1CC(O)=O
Show InChI InChI=1S/C17H13Cl2NO2S/c1-10-17(23-12-7-5-11(18)6-8-12)16-13(19)3-2-4-14(16)20(10)9-15(21)22/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 25n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357132
PNG
(CHEMBL1917446)
Show SMILES Cc1c(c2cc(C)ccc2n1CC(O)=O)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H16ClNO4S/c1-11-3-8-16-15(9-11)18(12(2)20(16)10-17(21)22)25(23,24)14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3,(H,21,22)
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n/an/a 26n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357148
PNG
(CHEMBL1917462)
Show SMILES Cc1c(Sc2ccc(Cl)cc2)c2c(Cl)nccc2n1CC(O)=O
Show InChI InChI=1S/C16H12Cl2N2O2S/c1-9-15(23-11-4-2-10(17)3-5-11)14-12(6-7-19-16(14)18)20(9)8-13(21)22/h2-7H,8H2,1H3,(H,21,22)
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n/an/a 32n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Displacement of [3H]PGD2 from human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357120
PNG
(CHEMBL1917419)
Show SMILES Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ccc2n1CC(O)=O
Show InChI InChI=1S/C17H13Cl2NO2S/c1-10-17(23-13-5-2-11(18)3-6-13)14-8-12(19)4-7-15(14)20(10)9-16(21)22/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 35n/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: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
G protein-coupled receptor 44


(Homo sapiens (Human))
BDBM50357145
PNG
(CHEMBL1917459)
Show SMILES CCS(=O)(=O)Nc1cccc2n(CC(O)=O)c(C)c(Oc3ccc(Cl)cc3)c12
Show InChI InChI=1S/C19H19ClN2O5S/c1-3-28(25,26)21-15-5-4-6-16-18(15)19(12(2)22(16)11-17(23)24)27-14-9-7-13(20)8-10-14/h4-10,21H,3,11H2,1-2H3,(H,23,24)
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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 human CRTH2 receptor


Bioorg Med Chem Lett 21: 6288-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.124
BindingDB Entry DOI: 10.7270/Q29P3225
More data for this
Ligand-Target Pair
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