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Compile Data Set for Download or QSAR

Found 984 hits with Last Name = 'wolff' and Initial = 'm'   
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))
BDBM50313984
PNG
(2-(2,2,3,3-tetrafluoro-3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C(F)(F)C(F)(F)c1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H14F4N4O5/c18-16(19,14(29)23-10-4-2-1-3-9(10)13(27)28)17(20,21)15-24-12(25-30-15)11-6-5-8(26)7-22-11/h5-7,26H,1-4H2,(H,23,29)(H,27,28)
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
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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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
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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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313976
PNG
(2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES CC(C)(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:21|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313979
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CC1 |t:3|
Show InChI InChI=1S/C19H20N4O5/c24-11-5-6-14(20-10-11)16-22-15(28-23-16)9-19(7-8-19)18(27)21-13-4-2-1-3-12(13)17(25)26/h5-6,10,24H,1-4,7-9H2,(H,21,27)(H,25,26)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313981
PNG
(CHEMBL1088213 | rac-2-(2-hydroxy-3-(3-(5-hydroxypy...)
Show SMILES OC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C17H18N4O6/c22-9-5-6-12(18-8-9)15-20-14(27-21-15)7-13(23)16(24)19-11-4-2-1-3-10(11)17(25)26/h5-6,8,13,22-23H,1-4,7H2,(H,19,24)(H,25,26)
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22n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313982
PNG
(CHEMBL1084393 | rac-2-(3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES CC(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:6|
Show InChI InChI=1S/C18H20N4O5/c1-10(8-15(24)20-13-5-3-2-4-12(13)18(25)26)17-21-16(22-27-17)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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29n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
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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82n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
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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104n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
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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120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313983
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(C)(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:7|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,9-15(25)21-13-6-4-3-5-12(13)17(26)27)18-22-16(23-28-18)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,25)(H,26,27)
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130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
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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150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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230n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313980
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CCC1 |t:3|
Show InChI InChI=1S/C20H22N4O5/c25-12-6-7-15(21-11-12)17-23-16(29-24-17)10-20(8-3-9-20)19(28)22-14-5-2-1-4-13(14)18(26)27/h6-7,11,25H,1-5,8-10H2,(H,22,28)(H,26,27)
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360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313976
PNG
(2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES CC(C)(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:21|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)
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595n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313981
PNG
(CHEMBL1088213 | rac-2-(2-hydroxy-3-(3-(5-hydroxypy...)
Show SMILES OC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C17H18N4O6/c22-9-5-6-12(18-8-9)15-20-14(27-21-15)7-13(23)16(24)19-11-4-2-1-3-10(11)17(25)26/h5-6,8,13,22-23H,1-4,7H2,(H,19,24)(H,25,26)
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660n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313984
PNG
(2-(2,2,3,3-tetrafluoro-3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C(F)(F)C(F)(F)c1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H14F4N4O5/c18-16(19,14(29)23-10-4-2-1-3-9(10)13(27)28)17(20,21)15-24-12(25-30-15)11-6-5-8(26)7-22-11/h5-7,26H,1-4H2,(H,23,29)(H,27,28)
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840n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313980
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CCC1 |t:3|
Show InChI InChI=1S/C20H22N4O5/c25-12-6-7-15(21-11-12)17-23-16(29-24-17)10-20(8-3-9-20)19(28)22-14-5-2-1-4-13(14)18(26)27/h6-7,11,25H,1-5,8-10H2,(H,22,28)(H,26,27)
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1.08E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313982
PNG
(CHEMBL1084393 | rac-2-(3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES CC(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:6|
Show InChI InChI=1S/C18H20N4O5/c1-10(8-15(24)20-13-5-3-2-4-12(13)18(25)26)17-21-16(22-27-17)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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1.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50031501
PNG
(CHEMBL3342773)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)|
Show InChI InChI=1/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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3.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031501
PNG
(CHEMBL3342773)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)|
Show InChI InChI=1/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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4.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)|
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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4.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031502
PNG
(CHEMBL3342774)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)|
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18+
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7.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50031502
PNG
(CHEMBL3342774)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,3.2,(22.37,-7.8,;22.37,-6.26,;23.71,-5.5,;21.04,-5.48,;21.04,-3.94,;19.71,-3.16,;18.38,-3.93,;18.37,-5.48,;19.7,-6.25,;17.05,-3.16,;15.71,-3.93,;15.71,-5.47,;14.38,-6.24,;13.05,-5.47,;13.04,-3.93,;14.38,-3.16,;11.71,-6.24,;10.38,-5.47,;9.05,-6.25,;9.05,-7.79,;10.38,-8.56,;11.72,-7.79,;7.71,-8.55,;6.31,-7.93,;5.28,-9.07,;3.75,-9.07,;2.98,-10.4,;3.76,-11.73,;5.28,-11.73,;6.05,-10.4,;7.55,-10.08,;1.44,-10.4,;.67,-9.07,;.67,-11.74,;-.1,-10.4,)|
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18+
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8.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313979
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CC1 |t:3|
Show InChI InChI=1S/C19H20N4O5/c24-11-5-6-14(20-10-11)16-22-15(28-23-16)9-19(7-8-19)18(27)21-13-4-2-1-3-12(13)17(25)26/h5-6,10,24H,1-4,7-9H2,(H,21,27)(H,25,26)
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9.13E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50031505
PNG
(CHEMBL3342771)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)|
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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9.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Adenosine receptor A2


(Homo sapiens (Human))
BDBM50031504
PNG
(CHEMBL3342770)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)|
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human A2A receptor


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031503
PNG
(CHEMBL3342775)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C(F)(F)F |r,wU:6.9,wD:3.2,(29.05,-9.85,;29.05,-8.31,;30.39,-7.55,;27.72,-7.54,;27.72,-6,;26.39,-5.22,;25.06,-5.98,;25.06,-7.53,;26.38,-8.3,;23.73,-5.21,;22.39,-5.98,;22.39,-7.52,;21.07,-8.29,;19.73,-7.52,;19.72,-5.98,;21.06,-5.21,;18.4,-8.29,;17.06,-7.53,;15.73,-8.3,;15.73,-9.84,;17.06,-10.61,;18.4,-9.84,;14.4,-10.61,;12.99,-9.98,;11.96,-11.13,;10.43,-11.13,;9.66,-12.46,;10.44,-13.79,;11.97,-13.78,;12.73,-12.46,;14.23,-12.14,;8.12,-12.46,;7.35,-11.13,;7.35,-13.79,;6.58,-12.45,)|
Show InChI InChI=1/C25H27F3N4O3/c26-25(27,28)17-4-7-20-21(13-17)31-23(30-20)16-3-8-22(29-14-16)32-11-9-19(10-12-32)35-18-5-1-15(2-6-18)24(33)34/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,30,31)(H,33,34)/t15-,18-
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1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031504
PNG
(CHEMBL3342770)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)|
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+
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1.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031506
PNG
(CHEMBL3342772)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1 |r,wU:6.9,3.2,(22.66,-7.8,;22.66,-6.26,;24,-5.5,;21.33,-5.48,;21.33,-3.94,;20,-3.16,;18.67,-3.93,;18.66,-5.48,;19.99,-6.25,;17.33,-3.16,;16,-3.93,;16,-5.47,;14.67,-6.24,;13.34,-5.47,;13.33,-3.93,;14.66,-3.16,;12,-6.24,;10.67,-5.47,;9.34,-6.25,;9.34,-7.79,;10.67,-8.56,;12.01,-7.79,;8,-8.55,;6.6,-7.93,;5.57,-9.07,;4.04,-9.07,;3.27,-10.4,;1.73,-10.4,;4.04,-11.73,;5.57,-11.73,;6.33,-10.4,;7.84,-10.08,)|
Show InChI InChI=1/C24H27ClN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18+
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313983
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(C)(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:7|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,9-15(25)21-13-6-4-3-5-12(13)17(26)27)18-22-16(23-28-18)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,25)(H,26,27)
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2.47E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50031505
PNG
(CHEMBL3342771)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC1CCN(CC1)c1ccc(cn1)-c1nc2cc(F)ccc2[nH]1 |r,wU:6.9,wD:3.2,(37.68,-12.65,;37.68,-11.11,;39.02,-10.34,;36.35,-10.33,;36.35,-8.79,;35.02,-8.01,;33.69,-8.77,;33.68,-10.32,;35.01,-11.09,;32.35,-8,;31.02,-8.77,;31.02,-10.31,;29.69,-11.08,;28.36,-10.31,;28.35,-8.78,;29.68,-8,;27.02,-11.08,;25.69,-10.32,;24.36,-11.09,;24.36,-12.64,;25.69,-13.41,;27.03,-12.63,;23.02,-13.4,;21.62,-12.77,;20.59,-13.92,;19.05,-13.92,;18.29,-15.25,;16.75,-15.25,;19.06,-16.58,;20.59,-16.57,;21.35,-15.25,;22.86,-14.93,)|
Show InChI InChI=1/C24H27FN4O3/c25-17-4-7-20-21(13-17)28-23(27-20)16-3-8-22(26-14-16)29-11-9-19(10-12-29)32-18-5-1-15(2-6-18)24(30)31/h3-4,7-8,13-15,18-19H,1-2,5-6,9-12H2,(H,27,28)(H,30,31)/t15-,18-
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>6.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MK499 from human ERG


ACS Med Chem Lett 5: 1082-7 (2014)


Article DOI: 10.1021/ml5003426
BindingDB Entry DOI: 10.7270/Q2WQ05CX
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245192
PNG
(3-((S)-4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylp...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(C[C@H]1C(=O)NC(C)C)c1cc(C(O)=O)c2ccccc2c1 |r|
Show InChI InChI=1S/C38H38FN5O5/c1-5-49-28-11-8-10-26(19-28)44-21-33(41-35(44)30-14-13-24(4)17-32(30)39)37(46)43-16-15-42(22-34(43)36(45)40-23(2)3)27-18-25-9-6-7-12-29(25)31(20-27)38(47)48/h6-14,17-21,23,34H,5,15-16,22H2,1-4H3,(H,40,45)(H,47,48)/t34-/m0/s1
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n/an/a 0.0100n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245186
PNG
(3-((S)-4-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazol...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(C[C@H]1C(=O)NC(C)C)c1cc(C(O)=O)c2ccccc2c1 |r|
Show InChI InChI=1S/C38H39N5O5/c1-5-48-30-11-8-10-28(20-30)43-22-33(40-35(43)26-15-13-25(4)14-16-26)37(45)42-18-17-41(23-34(42)36(44)39-24(2)3)29-19-27-9-6-7-12-31(27)32(21-29)38(46)47/h6-16,19-22,24,34H,5,17-18,23H2,1-4H3,(H,39,44)(H,46,47)/t34-/m0/s1
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n/an/a 0.0160n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245205
PNG
(2-((S)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazol...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(C[C@H]1C(=O)NCC(O)=O)c1cnc2ccccc2c1 |r|
Show InChI InChI=1S/C35H34N6O5/c1-3-46-28-9-6-8-26(18-28)41-21-30(38-33(41)24-13-11-23(2)12-14-24)35(45)40-16-15-39(22-31(40)34(44)37-20-32(42)43)27-17-25-7-4-5-10-29(25)36-19-27/h4-14,17-19,21,31H,3,15-16,20,22H2,1-2H3,(H,37,44)(H,42,43)/t31-/m0/s1
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n/an/a 0.0180n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263230
PNG
(3-(4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(2...)
Show SMILES Cc1ccc(-c2nc(cn2-c2ccc3OCCOc3c2)C(=O)N2CCN(CC2)c2cc(C(O)=O)c3ccccc3c2)c(F)c1
Show InChI InChI=1S/C34H29FN4O5/c1-21-6-8-26(28(35)16-21)32-36-29(20-39(32)23-7-9-30-31(19-23)44-15-14-43-30)33(40)38-12-10-37(11-13-38)24-17-22-4-2-3-5-25(22)27(18-24)34(41)42/h2-9,16-20H,10-15H2,1H3,(H,41,42)
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263229
PNG
(3-(4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(4...)
Show SMILES OC(=O)c1cc(cc2ccccc12)N1CCN(CC1)C(=O)c1cn(c(n1)-c1ccc(F)cc1)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C33H27FN4O5/c34-23-7-5-21(6-8-23)31-35-28(20-38(31)24-9-10-29-30(19-24)43-16-15-42-29)32(39)37-13-11-36(12-14-37)25-17-22-3-1-2-4-26(22)27(18-25)33(40)41/h1-10,17-20H,11-16H2,(H,40,41)
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245195
PNG
(2-(((R)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazo...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(C[C@@H]1COCC(O)=O)c1cnc2ccccc2c1 |r|
Show InChI InChI=1S/C35H35N5O5/c1-3-45-30-9-6-8-27(18-30)40-21-32(37-34(40)25-13-11-24(2)12-14-25)35(43)39-16-15-38(20-29(39)22-44-23-33(41)42)28-17-26-7-4-5-10-31(26)36-19-28/h4-14,17-19,21,29H,3,15-16,20,22-23H2,1-2H3,(H,41,42)/t29-/m1/s1
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n/an/a 0.0390n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245187
PNG
(3-(4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylpheny...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C34H31FN4O4/c1-3-43-26-9-6-8-24(19-26)39-21-31(36-32(39)28-12-11-22(2)17-30(28)35)33(40)38-15-13-37(14-16-38)25-18-23-7-4-5-10-27(23)29(20-25)34(41)42/h4-12,17-21H,3,13-16H2,1-2H3,(H,41,42)
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n/an/a 0.0400n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245188
PNG
(3-((S)-3-((carboxymethoxy)methyl)-4-(1-(3-ethoxyph...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(C[C@H]1COCC(O)=O)c1cc(C(O)=O)c2ccccc2c1 |r|
Show InChI InChI=1S/C37H35FN4O7/c1-3-49-28-9-6-8-25(17-28)42-20-33(39-35(42)30-12-11-23(2)15-32(30)38)36(45)41-14-13-40(19-27(41)21-48-22-34(43)44)26-16-24-7-4-5-10-29(24)31(18-26)37(46)47/h4-12,15-18,20,27H,3,13-14,19,21-22H2,1-2H3,(H,43,44)(H,46,47)/t27-/m0/s1
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n/an/a 0.0410n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245201
PNG
(3-(((S)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazo...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(C[C@H]1COCC(O)=O)c1cnc2ccccc2c1 |r|
Show InChI InChI=1S/C35H35N5O5/c1-3-45-30-9-6-8-27(18-30)40-21-32(37-34(40)25-13-11-24(2)12-14-25)35(43)39-16-15-38(20-29(39)22-44-23-33(41)42)28-17-26-7-4-5-10-31(26)36-19-28/h4-14,17-19,21,29H,3,15-16,20,22-23H2,1-2H3,(H,41,42)/t29-/m0/s1
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n/an/a 0.0520n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245189
PNG
(3-((R)-3-(acetamidomethyl)-4-(1-(3-ethoxyphenyl)-2...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(C[C@H]1CNC(C)=O)c1cc(C(O)=O)c2ccccc2c1 |r|
Show InChI InChI=1S/C37H36FN5O5/c1-4-48-29-10-7-9-26(18-29)43-22-34(40-35(43)31-13-12-23(2)16-33(31)38)36(45)42-15-14-41(21-28(42)20-39-24(3)44)27-17-25-8-5-6-11-30(25)32(19-27)37(46)47/h5-13,16-19,22,28H,4,14-15,20-21H2,1-3H3,(H,39,44)(H,46,47)/t28-/m1/s1
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n/an/a 0.0580n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245187
PNG
(3-(4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylpheny...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C34H31FN4O4/c1-3-43-26-9-6-8-24(19-26)39-21-31(36-32(39)28-12-11-22(2)17-30(28)35)33(40)38-15-13-37(14-16-38)25-18-23-7-4-5-10-27(23)29(20-25)34(41)42/h4-12,17-21H,3,13-16H2,1-2H3,(H,41,42)
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n/an/a 0.0600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245190
PNG
(3-((S)-4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylp...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(C[C@H]1CNS(C)(=O)=O)c1cc(C(O)=O)c2ccccc2c1 |r|
Show InChI InChI=1S/C36H36FN5O6S/c1-4-48-28-10-7-9-25(18-28)42-22-33(39-34(42)30-13-12-23(2)16-32(30)37)35(43)41-15-14-40(21-27(41)20-38-49(3,46)47)26-17-24-8-5-6-11-29(24)31(19-26)36(44)45/h5-13,16-19,22,27,38H,4,14-15,20-21H2,1-3H3,(H,44,45)/t27-/m1/s1
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n/an/a 0.0670n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263227
PNG
(3-(4-(2-(2,4-difluorophenyl)-1-(3-ethoxyphenyl)-1H...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(F)cc1F)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C33H28F2N4O4/c1-2-43-25-8-5-7-23(18-25)39-20-30(36-31(39)27-11-10-22(34)17-29(27)35)32(40)38-14-12-37(13-15-38)24-16-21-6-3-4-9-26(21)28(19-24)33(41)42/h3-11,16-20H,2,12-15H2,1H3,(H,41,42)
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n/an/a 0.0700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245184
PNG
(3-((S)-4-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazol...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(C[C@@H]1CNC(=O)NC)c1cc(C(O)=O)c2ccccc2c1 |r|
Show InChI InChI=1S/C37H38N6O5/c1-4-48-30-10-7-9-27(19-30)43-23-33(40-34(43)25-14-12-24(2)13-15-25)35(44)42-17-16-41(22-29(42)21-39-37(47)38-3)28-18-26-8-5-6-11-31(26)32(20-28)36(45)46/h5-15,18-20,23,29H,4,16-17,21-22H2,1-3H3,(H,45,46)(H2,38,39,47)/t29-/m0/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263226
PNG
(3-(4-(1-(3-ethoxyphenyl)-2-(4-fluorophenyl)-1H-imi...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(F)cc1)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C33H29FN4O4/c1-2-42-27-8-5-7-25(19-27)38-21-30(35-31(38)22-10-12-24(34)13-11-22)32(39)37-16-14-36(15-17-37)26-18-23-6-3-4-9-28(23)29(20-26)33(40)41/h3-13,18-21H,2,14-17H2,1H3,(H,40,41)
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n/an/a 0.0800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
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