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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50031775   
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
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318887
PNG
((5S,5aS)-5-isobutyl-3-(1H-tetrazol-5-yl)-4,4a,5,5a...)
Show SMILES CC(C)C[C@H]1C2Cc3c(n[nH]c3[C@@H]12)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C12H16N6/c1-5(2)3-6-7-4-8-10(9(6)7)13-14-11(8)12-15-17-18-16-12/h5-7,9H,3-4H2,1-2H3,(H,13,14)(H,15,16,17,18)/t6-,7?,9-/m0/s1
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n/an/an/an/a 2.31E+4n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318904
PNG
((4aR,5R,5aS)-5-allyl-3-(1H-tetrazol-5-yl)-4,4a,5,5...)
Show SMILES C=CC[C@@H]1[C@H]2Cc3c([nH]nc3-c3nnn[nH]3)[C@@H]12 |r|
Show InChI InChI=1S/C11H12N6/c1-2-3-5-6-4-7-9(8(5)6)12-13-10(7)11-14-16-17-15-11/h2,5-6,8H,1,3-4H2,(H,12,13)(H,14,15,16,17)/t5-,6-,8+/m1/s1
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n/an/an/an/a 1.42E+3n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318889
PNG
((4aR,5R,5aS)-5-butyl-3-(1H-tetrazol-5-yl)-4,4a,5,5...)
Show SMILES CCCC[C@@H]1[C@H]2Cc3c([nH]nc3-c3nnn[nH]3)[C@@H]12 |r|
Show InChI InChI=1S/C12H16N6/c1-2-3-4-6-7-5-8-10(9(6)7)13-14-11(8)12-15-17-18-16-12/h6-7,9H,2-5H2,1H3,(H,13,14)(H,15,16,17,18)/t6-,7-,9+/m1/s1
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n/an/an/an/a 3.75E+3n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318890
PNG
((4aS,5R,5aR)-5-(methoxymethyl)-3-(1H-tetrazol-5-yl...)
Show SMILES COC[C@@H]1[C@H]2Cc3c([nH]nc3-c3nnn[nH]3)[C@@H]12 |r|
Show InChI InChI=1S/C10H12N6O/c1-17-3-6-4-2-5-8(7(4)6)11-12-9(5)10-13-15-16-14-10/h4,6-7H,2-3H2,1H3,(H,11,12)(H,13,14,15,16)/t4-,6-,7-/m1/s1
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n/an/an/an/a 1.83E+3n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318891
PNG
((4aS,5aR)-5,5-dimethyl-3-(1H-tetrazol-5-yl)-4,4a,5...)
Show SMILES CC1(C)[C@H]2Cc3c(n[nH]c3[C@@H]12)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C10H12N6/c1-10(2)5-3-4-7(6(5)10)11-12-8(4)9-13-15-16-14-9/h5-6H,3H2,1-2H3,(H,11,12)(H,13,14,15,16)/t5-,6-/m0/s1
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n/an/an/an/a 2.86E+3n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318892
PNG
((2'R,4'S)-7'-(1H-1,2,3,4-tetrazol-5-yl)-8',9'-diaz...)
Show SMILES C1CCC2(C1)[C@H]1Cc3c([nH]nc3-c3nnn[nH]3)[C@@H]21 |r|
Show InChI InChI=1S/C12H14N6/c1-2-4-12(3-1)7-5-6-9(8(7)12)13-14-10(6)11-15-17-18-16-11/h7-8H,1-5H2,(H,13,14)(H,15,16,17,18)/t7-,8-/m0/s1
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n/an/an/an/a 2.00E+3n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23515
PNG
(CHEMBL573 | Niacin | Nicotinic Acid | [5, 6-3H]-ni...)
Show SMILES OC(=O)c1cccnc1
Show InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
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n/an/an/an/a 27n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50273099
PNG
(3-(1H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[...)
Show SMILES C1Cc2[nH]nc(c2C1)-c1nnn[nH]1
Show InChI InChI=1S/C7H8N6/c1-2-4-5(3-1)8-9-6(4)7-10-12-13-11-7/h1-3H2,(H,8,9)(H,10,11,12,13)
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n/an/an/an/a 286n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318893
PNG
((+/-)-3-(1H-tetrazol-5-yl)-4,4a,5,5a-tetrahydro-1H...)
Show SMILES C1C2Cc3c(n[nH]c3C12)-c1nnn[nH]1
Show InChI InChI=1S/C8H8N6/c1-3-2-5-6(4(1)3)9-10-7(5)8-11-13-14-12-8/h3-4H,1-2H2,(H,9,10)(H,11,12,13,14)
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n/an/an/an/a 210n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318894
PNG
((+)-3-(1H-tetrazol-5-yl)-4,4a,5,5a-tetrahydro-1H-c...)
Show SMILES C1[C@H]2Cc3c(n[nH]c3[C@@H]12)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C8H8N6/c1-3-2-5-6(4(1)3)9-10-7(5)8-11-13-14-12-8/h3-4H,1-2H2,(H,9,10)(H,11,12,13,14)/t3-,4-/m0/s1
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n/an/an/an/a 45n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318895
PNG
((1S,1aS,5aR)-1-Methyl-4-(1H-tetrazol-5-yl)-1a,2,5,...)
Show SMILES C[C@H]1[C@H]2Cc3c(n[nH]c3[C@@H]12)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C9H10N6/c1-3-4-2-5-7(6(3)4)10-11-8(5)9-12-14-15-13-9/h3-4,6H,2H2,1H3,(H,10,11)(H,12,13,14,15)/t3-,4+,6-/m0/s1
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n/an/an/an/a 2.35E+3n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318896
PNG
((1R,1aS,5aR)-1-Methyl-4-(1H-tetrazol-5-yl)-1a,2,5,...)
Show SMILES C[C@@H]1[C@H]2Cc3c(n[nH]c3[C@@H]12)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C9H10N6/c1-3-4-2-5-7(6(3)4)10-11-8(5)9-12-14-15-13-9/h3-4,6H,2H2,1H3,(H,10,11)(H,12,13,14,15)/t3-,4-,6+/m1/s1
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n/an/an/an/a 244n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318897
PNG
((4aR,5R,5aS)-5-ethyl-3-(1H-tetrazol-5-yl)-4,4a,5,5...)
Show SMILES CC[C@@H]1[C@H]2Cc3c([nH]nc3-c3nnn[nH]3)[C@@H]12 |r|
Show InChI InChI=1S/C10H12N6/c1-2-4-5-3-6-8(7(4)5)11-12-9(6)10-13-15-16-14-10/h4-5,7H,2-3H2,1H3,(H,11,12)(H,13,14,15,16)/t4-,5-,7+/m1/s1
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n/an/an/an/a 504n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318898
PNG
((4aR,5S,5aR)-3-(1H-tetrazol-5-yl)-5-vinyl-4,4a,5,5...)
Show SMILES C=C[C@H]1[C@H]2Cc3c([nH]nc3-c3nnn[nH]3)[C@@H]12 |r|
Show InChI InChI=1S/C10H10N6/c1-2-4-5-3-6-8(7(4)5)11-12-9(6)10-13-15-16-14-10/h2,4-5,7H,1,3H2,(H,11,12)(H,13,14,15,16)/t4-,5+,7-/m0/s1
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n/an/an/an/a 1.11E+3n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318899
PNG
((4aR,5R,5aR)-3-(1H-tetrazol-5-yl)-5-vinyl-4,4a,5,5...)
Show SMILES C=C[C@@H]1[C@H]2Cc3c([nH]nc3-c3nnn[nH]3)[C@@H]12 |r|
Show InChI InChI=1S/C10H10N6/c1-2-4-5-3-6-8(7(4)5)11-12-9(6)10-13-15-16-14-10/h2,4-5,7H,1,3H2,(H,11,12)(H,13,14,15,16)/t4-,5-,7+/m1/s1
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n/an/an/an/a 156n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318900
PNG
((4aR,5R,5aR)-5-cyclopropyl-3-(1H-tetrazol-5-yl)-4,...)
Show SMILES C1CC1[C@@H]1[C@H]2Cc3c(n[nH]c3[C@@H]12)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C11H12N6/c1-2-4(1)7-5-3-6-9(8(5)7)12-13-10(6)11-14-16-17-15-11/h4-5,7-8H,1-3H2,(H,12,13)(H,14,15,16,17)/t5-,7-,8-/m1/s1
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n/an/an/an/a 507n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318901
PNG
((1R,1aS,5aR)-1-Propyl-4-(1H-tetrazol-5-yl)-1a,2,5,...)
Show SMILES CCC[C@@H]1[C@H]2Cc3c([nH]nc3-c3nnn[nH]3)[C@@H]12 |r|
Show InChI InChI=1S/C11H14N6/c1-2-3-5-6-4-7-9(8(5)6)12-13-10(7)11-14-16-17-15-11/h5-6,8H,2-4H2,1H3,(H,12,13)(H,14,15,16,17)/t5-,6-,8+/m1/s1
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n/an/an/an/a 541n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318902
PNG
((4aR,5R,5aR)-5-[(1E)-prop-1-enyl]-3-(1H-tetrazol-5...)
Show SMILES CC=C[C@@H]1[C@H]2Cc3c([nH]nc3-c3nnn[nH]3)[C@@H]12 |r,w:1.0|
Show InChI InChI=1S/C11H12N6/c1-2-3-5-6-4-7-9(8(5)6)12-13-10(7)11-14-16-17-15-11/h2-3,5-6,8H,4H2,1H3,(H,12,13)(H,14,15,16,17)/t5-,6-,8+/m1/s1
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n/an/an/an/a 276n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318903
PNG
((4aR,5S,5aS)-5-allyl-3-(1H-tetrazol-5-yl)-4,4a,5,5...)
Show SMILES C=CC[C@H]1[C@H]2Cc3c([nH]nc3-c3nnn[nH]3)[C@@H]12 |r|
Show InChI InChI=1S/C11H12N6/c1-2-3-5-6-4-7-9(8(5)6)12-13-10(7)11-14-16-17-15-11/h2,5-6,8H,1,3-4H2,(H,12,13)(H,14,15,16,17)/t5-,6+,8-/m0/s1
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n/an/an/an/a 1.29E+4n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50318888
PNG
((5R,5aS)-5-isobutyl-3-(1H-tetrazol-5-yl)-4,4a,5,5a...)
Show SMILES CC(C)C[C@@H]1[C@H]2Cc3c(n[nH]c3[C@@H]12)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C12H16N6/c1-5(2)3-6-7-4-8-10(9(6)7)13-14-11(8)12-15-17-18-16-12/h5-7,9H,3-4H2,1-2H3,(H,13,14)(H,15,16,17,18)/t6-,7-,9+/m1/s1
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n/an/an/an/a 2.45E+3n/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at GPR109a expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by HTRF assay


Bioorg Med Chem Lett 20: 2797-800 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.062
BindingDB Entry DOI: 10.7270/Q2X0676V
More data for this
Ligand-Target Pair