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Compile Data Set for Download or QSAR

Found 61 hits with Last Name = 'bodner' and Initial = 'r'   
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))
BDBM50342524
PNG
((S)-2-(2-amino-3-(3-(5-hydroxypyridin-2-yl)-1,2,4-...)
Show SMILES N[C@@H](Cc1nc(no1)-c1ccc(O)cn1)C(=O)Nc1ccccc1C(O)=O |r|
Show InChI InChI=1S/C17H15N5O5/c18-11(16(24)20-12-4-2-1-3-10(12)17(25)26)7-14-21-15(22-27-14)13-6-5-9(23)8-19-13/h1-6,8,11,23H,7,18H2,(H,20,24)(H,25,26)/t11-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23525
PNG
(2-{3-[2-(2-chloro-4-hydroxyphenyl)-1,3-thiazol-5-y...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1cnc(s1)-c1ccc(O)cc1Cl
Show InChI InChI=1S/C19H15ClN2O4S/c20-15-9-11(23)5-7-13(15)18-21-10-12(27-18)6-8-17(24)22-16-4-2-1-3-14(16)19(25)26/h1-5,7,9-10,23H,6,8H2,(H,22,24)(H,25,26)
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313977
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H18N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h5-6,9,22H,1-4,7-8H2,(H,19,23)(H,24,25)
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342525
PNG
((R)-2-(2-amino-3-(3-(5-hydroxypyridin-2-yl)-1,2,4-...)
Show SMILES N[C@H](Cc1nc(no1)-c1ccc(O)cn1)C(=O)Nc1ccccc1C(O)=O |r|
Show InChI InChI=1S/C17H15N5O5/c18-11(16(24)20-12-4-2-1-3-10(12)17(25)26)7-14-21-15(22-27-14)13-6-5-9(23)8-19-13/h1-6,8,11,23H,7,18H2,(H,20,24)(H,25,26)/t11-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342527
PNG
((S)-2-(2-amino-3-(3-(5-hydroxypyridin-2-yl)-1,2,4-...)
Show SMILES N[C@@H](Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |r,t:20|
Show InChI InChI=1S/C17H19N5O5/c18-11(16(24)20-12-4-2-1-3-10(12)17(25)26)7-14-21-15(22-27-14)13-6-5-9(23)8-19-13/h5-6,8,11,23H,1-4,7,18H2,(H,20,24)(H,25,26)/t11-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23533
PNG
(2-{3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1nc(no1)-c1ccc(O)cn1
Show InChI InChI=1S/C17H14N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h1-6,9,22H,7-8H2,(H,19,23)(H,24,25)
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23527
PNG
(2-{3-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]pro...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1nc(no1)-c1ccc(O)cc1
Show InChI InChI=1S/C18H15N3O5/c22-12-7-5-11(6-8-12)17-20-16(26-21-17)10-9-15(23)19-14-4-2-1-3-13(14)18(24)25/h1-8,22H,9-10H2,(H,19,23)(H,24,25)
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342528
PNG
((R)-2-((S)-2-amino-3-(3-(5-hydroxypyridin-2-yl)-1,...)
Show SMILES C[C@@H]1CCC(C(O)=O)=C(C1)NC(=O)[C@@H](N)Cc1nc(no1)-c1ccc(O)cn1 |r,c:7|
Show InChI InChI=1S/C18H21N5O5/c1-9-2-4-11(18(26)27)14(6-9)21-17(25)12(19)7-15-22-16(23-28-15)13-5-3-10(24)8-20-13/h3,5,8-9,12,24H,2,4,6-7,19H2,1H3,(H,21,25)(H,26,27)/t9-,12+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342520
PNG
((R)-2-((S)-2-amino-3-(3-(5-fluoropyridin-2-yl)-1,2...)
Show SMILES C[C@@H]1CCC(C(O)=O)=C(C1)NC(=O)[C@@H](N)Cc1nc(no1)-c1ccc(F)cn1 |r,c:7|
Show InChI InChI=1S/C18H20FN5O4/c1-9-2-4-11(18(26)27)14(6-9)22-17(25)12(20)7-15-23-16(24-28-15)13-5-3-10(19)8-21-13/h3,5,8-9,12H,2,4,6-7,20H2,1H3,(H,22,25)(H,26,27)/t9-,12+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342533
PNG
(2-(3-(7-hydroxy-4,5-dihydropyrazolo[1,5-a]quinolin...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1cc2CCc3cc(O)ccc3-n2n1
Show InChI InChI=1S/C21H19N3O4/c25-16-8-9-19-13(11-16)5-7-15-12-14(23-24(15)19)6-10-20(26)22-18-4-2-1-3-17(18)21(27)28/h1-4,8-9,11-12,25H,5-7,10H2,(H,22,26)(H,27,28)
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342530
PNG
(2-(3-(4'-hydroxybiphenyl-4-yl)propanamido)benzoic ...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C22H19NO4/c24-18-12-10-17(11-13-18)16-8-5-15(6-9-16)7-14-21(25)23-20-4-2-1-3-19(20)22(26)27/h1-6,8-13,24H,7,14H2,(H,23,25)(H,26,27)
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342529
PNG
(2-((S)-2-amino-3-(3-(5-hydroxypyridin-2-yl)-1,2,4-...)
Show SMILES CC1CCC(NC(=O)[C@@H](N)Cc2nc(no2)-c2ccc(O)cn2)=C(C1)C(O)=O |r,c:24|
Show InChI InChI=1S/C18H21N5O5/c1-9-2-4-13(11(6-9)18(26)27)21-17(25)12(19)7-15-22-16(23-28-15)14-5-3-10(24)8-20-14/h3,5,8-9,12,24H,2,4,6-7,19H2,1H3,(H,21,25)(H,26,27)/t9?,12-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342521
PNG
((R)-2-(3-(3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol...)
Show SMILES C[C@@H]1CCC(C(O)=O)=C(C1)NC(=O)CCc1nc(no1)-c1ccc(F)cn1 |r,c:7|
Show InChI InChI=1S/C18H19FN4O4/c1-10-2-4-12(18(25)26)14(8-10)21-15(24)6-7-16-22-17(23-27-16)13-5-3-11(19)9-20-13/h3,5,9-10H,2,4,6-8H2,1H3,(H,21,24)(H,25,26)/t10-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342536
PNG
((R)-2-(2-amino-3-(3-(4-hydroxyphenyl)-1,2,4-oxadia...)
Show SMILES N[C@H](Cc1nc(no1)-c1ccc(O)cc1)C(=O)Nc1ccccc1C(O)=O |r|
Show InChI InChI=1S/C18H16N4O5/c19-13(17(24)20-14-4-2-1-3-12(14)18(25)26)9-15-21-16(22-27-15)10-5-7-11(23)8-6-10/h1-8,13,23H,9,19H2,(H,20,24)(H,25,26)/t13-/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342535
PNG
((S)-2-(2-amino-3-(3-(4-hydroxyphenyl)-1,2,4-oxadia...)
Show SMILES N[C@@H](Cc1nc(no1)-c1ccc(O)cc1)C(=O)Nc1ccccc1C(O)=O |r|
Show InChI InChI=1S/C18H16N4O5/c19-13(17(24)20-14-4-2-1-3-12(14)18(25)26)9-15-21-16(22-27-15)10-5-7-11(23)8-6-10/h1-8,13,23H,9,19H2,(H,20,24)(H,25,26)/t13-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342526
PNG
(2-((2S)-2-amino-3-(3-(5-hydroxypyridin-2-yl)-1,2,4...)
Show SMILES CC([C@H](N)C(=O)Nc1ccccc1C(O)=O)c1nc(no1)-c1ccc(O)cn1 |r|
Show InChI InChI=1S/C18H17N5O5/c1-9(17-22-15(23-28-17)13-7-6-10(24)8-20-13)14(19)16(25)21-12-5-3-2-4-11(12)18(26)27/h2-9,14,24H,19H2,1H3,(H,21,25)(H,26,27)/t9?,14-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342532
PNG
(2-(2-amino-3-(2-(2-chloro-4-hydroxyphenyl)thiazol-...)
Show SMILES NC(Cc1cnc(s1)-c1ccc(O)cc1Cl)C(=O)Nc1ccccc1C(O)=O
Show InChI InChI=1S/C19H16ClN3O4S/c20-14-7-10(24)5-6-12(14)18-22-9-11(28-18)8-15(21)17(25)23-16-4-2-1-3-13(16)19(26)27/h1-7,9,15,24H,8,21H2,(H,23,25)(H,26,27)
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342537
PNG
((R)-2-(3-amino-3-(3-(4-hydroxyphenyl)-1,2,4-oxadia...)
Show SMILES N[C@H](CC(=O)Nc1ccccc1C(O)=O)c1nc(no1)-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C18H16N4O5/c19-13(9-15(24)20-14-4-2-1-3-12(14)18(25)26)17-21-16(22-27-17)10-5-7-11(23)8-6-10/h1-8,13,23H,9,19H2,(H,20,24)(H,25,26)/t13-/m1/s1
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n/an/a 108n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342523
PNG
((S)-2-(3-(3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl...)
Show SMILES CN[C@@H](Cc1nc(no1)-c1ccc(O)cc1)C(=O)Nc1ccccc1C(O)=O |r|
Show InChI InChI=1S/C19H18N4O5/c1-20-15(18(25)21-14-5-3-2-4-13(14)19(26)27)10-16-22-17(23-28-16)11-6-8-12(24)9-7-11/h2-9,15,20,24H,10H2,1H3,(H,21,25)(H,26,27)/t15-/m0/s1
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n/an/a 115n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342534
PNG
(2-(2-amino-3-(7-hydroxy-4,5-dihydropyrazolo[1,5-a]...)
Show SMILES NC(Cc1cc2CCc3cc(O)ccc3-n2n1)C(=O)Nc1ccccc1C(O)=O
Show InChI InChI=1S/C21H20N4O4/c22-17(20(27)23-18-4-2-1-3-16(18)21(28)29)11-13-10-14-6-5-12-9-15(26)7-8-19(12)25(14)24-13/h1-4,7-10,17,26H,5-6,11,22H2,(H,23,27)(H,28,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342531
PNG
((S)-2-(2-amino-3-(4'-hydroxybiphenyl-4-yl)propanam...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccc(O)cc1)C(=O)Nc1ccccc1C(O)=O |r|
Show InChI InChI=1S/C22H20N2O4/c23-19(21(26)24-20-4-2-1-3-18(20)22(27)28)13-14-5-7-15(8-6-14)16-9-11-17(25)12-10-16/h1-12,19,25H,13,23H2,(H,24,26)(H,27,28)/t19-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342522
PNG
((S)-2-(3-amino-3-(3-(4-hydroxyphenyl)-1,2,4-oxadia...)
Show SMILES N[C@@H](CC(=O)Nc1ccccc1C(O)=O)c1nc(no1)-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C18H16N4O5/c19-13(9-15(24)20-14-4-2-1-3-12(14)18(25)26)17-21-16(22-27-17)10-5-7-11(23)8-6-10/h1-8,13,23H,9,19H2,(H,20,24)(H,25,26)/t13-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109A receptor


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM98796
PNG
(US8487093, 184)
Show SMILES Nc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)n1 |r|
Show InChI InChI=1S/C12H15N5O6S/c13-9-2-1-3-10(14-9)15-11(18)8-5-4-7-6-16(8)12(19)17(7)23-24(20,21)22/h1-3,7-8H,4-6H2,(H,20,21,22)(H3,13,14,15,18)/t7-,8+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM98792
PNG
(US8487093, 180)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccccn2)C1=O |r|
Show InChI InChI=1S/C12H14N4O6S/c17-11(14-10-3-1-2-6-13-10)9-5-4-8-7-15(9)12(18)16(8)22-23(19,20)21/h1-3,6,8-9H,4-5,7H2,(H,13,14,17)(H,19,20,21)/t8-,9+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM98800
PNG
(US8487093, 190)
Show SMILES NCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)nc1 |r|
Show InChI InChI=1S/C13H17N5O6S/c14-5-8-1-4-11(15-6-8)16-12(19)10-3-2-9-7-17(10)13(20)18(9)24-25(21,22)23/h1,4,6,9-10H,2-3,5,7,14H2,(H,15,16,19)(H,21,22,23)/t9-,10+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM98787
PNG
(US8487093, 170)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)cc1 |r|
Show InChI InChI=1S/C14H15N3O8S/c18-12(15-9-3-1-8(2-4-9)13(19)20)11-6-5-10-7-16(11)14(21)17(10)25-26(22,23)24/h1-4,10-11H,5-7H2,(H,15,18)(H,19,20)(H,22,23,24)/t10-,11+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM98824
PNG
(US8487093, 222)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)OC2CCNCC2)C1=O |r|
Show InChI InChI=1S/C12H19N3O7S/c16-11(21-9-3-5-13-6-4-9)10-2-1-8-7-14(10)12(17)15(8)22-23(18,19)20/h8-10,13H,1-7H2,(H,18,19,20)/t8-,10+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM98791
PNG
(US8487093, 178)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2cccnc2)C1=O |r|
Show InChI InChI=1S/C12H14N4O6S/c17-11(14-8-2-1-5-13-6-8)10-4-3-9-7-15(10)12(18)16(9)22-23(19,20)21/h1-2,5-6,9-10H,3-4,7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM50447649
PNG
(CHEMBL3112746)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccncc2)C1=O |r|
Show InChI InChI=1S/C12H14N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h3-6,9-10H,1-2,7H2,(H,13,14,17)(H,19,20,21)/t9-,10+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM50447647
PNG
(CHEMBL3112752)
Show SMILES N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)cc1)C(O)=O |r|
Show InChI InChI=1S/C16H20N4O8S/c17-12(15(22)23)7-9-1-3-10(4-2-9)18-14(21)13-6-5-11-8-19(13)16(24)20(11)28-29(25,26)27/h1-4,11-13H,5-8,17H2,(H,18,21)(H,22,23)(H,25,26,27)/t11-,12+,13+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM50447652
PNG
(CHEMBL3112756)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)N[C@H]2CCCNCC2)C1=O |r|
Show InChI InChI=1S/C13H22N4O6S/c18-12(15-9-2-1-6-14-7-5-9)11-4-3-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11,14H,1-8H2,(H,15,18)(H,20,21,22)/t9-,10+,11-/m0/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM98735
PNG
(US8487093, 80)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)N[C@@H]2CCCNCC2)C1=O |r|
Show InChI InChI=1S/C13H22N4O6S/c18-12(15-9-2-1-6-14-7-5-9)11-4-3-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11,14H,1-8H2,(H,15,18)(H,20,21,22)/t9-,10-,11+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM50447651
PNG
(CHEMBL3112741)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NC2CCNCC2)C1=O |r|
Show InChI InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)/t9-,10+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM50447650
PNG
(CHEMBL3112742)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)N[C@H]2CCNC2)C1=O |r|
Show InChI InChI=1S/C11H18N4O6S/c16-10(13-7-3-4-12-5-7)9-2-1-8-6-14(9)11(17)15(8)21-22(18,19)20/h7-9,12H,1-6H2,(H,13,16)(H,18,19,20)/t7-,8+,9-/m0/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM98734
PNG
(US8487093, 78)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)N[C@@H]2CCNC2)C1=O |r|
Show InChI InChI=1S/C11H18N4O6S/c16-10(13-7-3-4-12-5-7)9-2-1-8-6-14(9)11(17)15(8)21-22(18,19)20/h7-9,12H,1-6H2,(H,13,16)(H,18,19,20)/t7-,8-,9+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM98737
PNG
(US8487093, 82)
Show SMILES CN1CCC(CC1)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O |r|
Show InChI InChI=1S/C13H22N4O6S/c1-15-6-4-9(5-7-15)14-12(18)11-3-2-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11H,2-8H2,1H3,(H,14,18)(H,20,21,22)/t10-,11+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM98742
PNG
(US8487093, 90)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NC2CCS(=O)(=O)CC2)C1=O |r|
Show InChI InChI=1S/C12H19N3O8S2/c16-11(13-8-3-5-24(18,19)6-4-8)10-2-1-9-7-14(10)12(17)15(9)23-25(20,21)22/h8-10H,1-7H2,(H,13,16)(H,20,21,22)/t9-,10+/m1/s1
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Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM50447648
PNG
(CHEMBL3112750)
Show SMILES Cn1ccc(cc1)=[NH+]C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS([O-])(=O)=O |r,wD:13.14,10.10,(33.1,-24.04,;34.44,-24.81,;34.43,-26.35,;35.77,-27.12,;37.11,-26.35,;37.1,-24.8,;35.76,-24.04,;38.44,-27.12,;39.77,-26.35,;39.77,-24.81,;41.1,-27.13,;42.44,-26.37,;43.76,-27.16,;43.74,-28.7,;42.4,-29.45,;41.08,-28.66,;41.47,-30.15,;40.38,-31.23,;43.01,-30.15,;43.82,-31.46,;45.36,-31.41,;46.09,-30.06,;45.35,-32.95,;46.89,-31.41,)|
Show InChI InChI=1S/C13H16N4O6S/c1-15-6-4-9(5-7-15)14-12(18)11-3-2-10-8-16(11)13(19)17(10)23-24(20,21)22/h4-7,10-11H,2-3,8H2,1H3,(H,20,21,22)/t10-,11+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM98755
PNG
(US8487093, 116)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NCC2CCNCC2)C1=O |r|
Show InChI InChI=1S/C13H22N4O6S/c18-12(15-7-9-3-5-14-6-4-9)11-2-1-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11,14H,1-8H2,(H,15,18)(H,20,21,22)/t10-,11+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM98764
PNG
(US8487093, 132)
Show SMILES CN(C1CCNCC1)C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O |r|
Show InChI InChI=1S/C13H22N4O6S/c1-15(9-4-6-14-7-5-9)12(18)11-3-2-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11,14H,2-8H2,1H3,(H,20,21,22)/t10-,11+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin


Bioorg Med Chem Lett 24: 780-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.101
BindingDB Entry DOI: 10.7270/Q2HD7X41
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342531
PNG
((S)-2-(2-amino-3-(4'-hydroxybiphenyl-4-yl)propanam...)
Show SMILES N[C@@H](Cc1ccc(cc1)-c1ccc(O)cc1)C(=O)Nc1ccccc1C(O)=O |r|
Show InChI InChI=1S/C22H20N2O4/c23-19(21(26)24-20-4-2-1-3-18(20)22(27)28)13-14-5-7-15(8-6-14)16-9-11-17(25)12-10-16/h1-12,19,25H,13,23H2,(H,24,26)(H,27,28)/t19-/m0/s1
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n/an/an/an/a 3.20E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342533
PNG
(2-(3-(7-hydroxy-4,5-dihydropyrazolo[1,5-a]quinolin...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1cc2CCc3cc(O)ccc3-n2n1
Show InChI InChI=1S/C21H19N3O4/c25-16-8-9-19-13(11-16)5-7-15-12-14(23-24(15)19)6-10-20(26)22-18-4-2-1-3-17(18)21(27)28/h1-4,8-9,11-12,25H,5-7,10H2,(H,22,26)(H,27,28)
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n/an/an/an/a 65n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342530
PNG
(2-(3-(4'-hydroxybiphenyl-4-yl)propanamido)benzoic ...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C22H19NO4/c24-18-12-10-17(11-13-18)16-8-5-15(6-9-16)7-14-21(25)23-20-4-2-1-3-19(20)22(26)27/h1-6,8-13,24H,7,14H2,(H,23,25)(H,26,27)
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n/an/an/an/a 60n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342522
PNG
((S)-2-(3-amino-3-(3-(4-hydroxyphenyl)-1,2,4-oxadia...)
Show SMILES N[C@@H](CC(=O)Nc1ccccc1C(O)=O)c1nc(no1)-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C18H16N4O5/c19-13(9-15(24)20-14-4-2-1-3-12(14)18(25)26)17-21-16(22-27-17)10-5-7-11(23)8-6-10/h1-8,13,23H,9,19H2,(H,20,24)(H,25,26)/t13-/m0/s1
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n/an/an/an/a 3.42E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342525
PNG
((R)-2-(2-amino-3-(3-(5-hydroxypyridin-2-yl)-1,2,4-...)
Show SMILES N[C@H](Cc1nc(no1)-c1ccc(O)cn1)C(=O)Nc1ccccc1C(O)=O |r|
Show InChI InChI=1S/C17H15N5O5/c18-11(16(24)20-12-4-2-1-3-10(12)17(25)26)7-14-21-15(22-27-14)13-6-5-9(23)8-19-13/h1-6,8,11,23H,7,18H2,(H,20,24)(H,25,26)/t11-/m1/s1
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n/an/an/an/a 36n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313977
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H18N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h5-6,9,22H,1-4,7-8H2,(H,19,23)(H,24,25)
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n/an/an/an/a 24n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342529
PNG
(2-((S)-2-amino-3-(3-(5-hydroxypyridin-2-yl)-1,2,4-...)
Show SMILES CC1CCC(NC(=O)[C@@H](N)Cc2nc(no2)-c2ccc(O)cn2)=C(C1)C(O)=O |r,c:24|
Show InChI InChI=1S/C18H21N5O5/c1-9-2-4-13(11(6-9)18(26)27)21-17(25)12(19)7-15-22-16(23-28-15)14-5-3-10(24)8-20-14/h3,5,8-9,12,24H,2,4,6-7,19H2,1H3,(H,21,25)(H,26,27)/t9?,12-/m0/s1
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n/an/an/an/a 721n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342523
PNG
((S)-2-(3-(3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl...)
Show SMILES CN[C@@H](Cc1nc(no1)-c1ccc(O)cc1)C(=O)Nc1ccccc1C(O)=O |r|
Show InChI InChI=1S/C19H18N4O5/c1-20-15(18(25)21-14-5-3-2-4-13(14)19(26)27)10-16-22-17(23-28-16)11-6-8-12(24)9-7-11/h2-9,15,20,24H,10H2,1H3,(H,21,25)(H,26,27)/t15-/m0/s1
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n/an/an/an/a 1.50E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342526
PNG
(2-((2S)-2-amino-3-(3-(5-hydroxypyridin-2-yl)-1,2,4...)
Show SMILES CC([C@H](N)C(=O)Nc1ccccc1C(O)=O)c1nc(no1)-c1ccc(O)cn1 |r|
Show InChI InChI=1S/C18H17N5O5/c1-9(17-22-15(23-28-17)13-7-6-10(24)8-20-13)14(19)16(25)21-12-5-3-2-4-11(12)18(26)27/h2-9,14,24H,19H2,1H3,(H,21,25)(H,26,27)/t9?,14-/m0/s1
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n/an/an/an/a 500n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50342528
PNG
((R)-2-((S)-2-amino-3-(3-(5-hydroxypyridin-2-yl)-1,...)
Show SMILES C[C@@H]1CCC(C(O)=O)=C(C1)NC(=O)[C@@H](N)Cc1nc(no1)-c1ccc(O)cn1 |r,c:7|
Show InChI InChI=1S/C18H21N5O5/c1-9-2-4-11(18(26)27)14(6-9)21-17(25)12(19)7-15-22-16(23-28-15)13-5-3-10(24)8-20-13/h3,5,8-9,12,24H,2,4,6-7,19H2,1H3,(H,21,25)(H,26,27)/t9-,12+/m1/s1
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n/an/an/an/a 85n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 21: 2721-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.116
BindingDB Entry DOI: 10.7270/Q2N29X8C
More data for this
Ligand-Target Pair
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