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Compile Data Set for Download or QSAR

Found 2255 hits with Last Name = 'chen' and Initial = 'q'   
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
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50244204
PNG
(CHEMBL4071962)
PDB

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0.470n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50244219
PNG
(CHEMBL4081453)
PDB

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0.927n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand


J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
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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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
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50244218
PNG
(CHEMBL4068189)
PDB

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1.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50244206
PNG
(CHEMBL4091203)
PDB

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2.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50130461
PNG
(4-Fluoro-N-[3-(1-methyl-4-piperidinyl)-1H-indol-5-...)
Show SMILES CN1CCC(CC1)c1c[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc12
Show InChI InChI=1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)
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2.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1F receptor by radioligand binding assay


Bioorg Med Chem Lett 25: 4337-41 (2015)


BindingDB Entry DOI: 10.7270/Q2NC630T
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50244202
PNG
(CHEMBL4091735)
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2.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50244203
PNG
(CHEMBL4095567)
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2.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
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))
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
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50017021
PNG
(CHEMBL3287047 | US9428504, 1)
Show SMILES CC(C)(C)CN1CCC2(CN(c3c2cccc3O)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C31H35F3N4O3/c1-29(2,3)19-37-17-15-30(16-18-37)20-38(27-23(30)7-6-10-26(27)39)25-9-5-4-8-24(25)36-28(40)35-21-11-13-22(14-12-21)41-31(32,33)34/h4-14,39H,15-20H2,1-3H3,(H2,35,36,40)
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Binding affinity to P2Y1 receptor in human platelets


Bioorg Med Chem Lett 24: 1294-8 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.066
BindingDB Entry DOI: 10.7270/Q20G3MQF
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))
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
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50244221
PNG
(CHEMBL4063336)
PDB

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4.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand


J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50244188
PNG
(CHEMBL4061162)
PDB

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4.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50119543
PNG
(CHEMBL3617549)
Show SMILES CN1CCC(CC1)C(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C20H21FN2O2/c1-23-11-9-14(10-12-23)19(24)16-3-2-4-18(13-16)22-20(25)15-5-7-17(21)8-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,25)
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5.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1F receptor by radioligand binding assay


Bioorg Med Chem Lett 25: 4337-41 (2015)


BindingDB Entry DOI: 10.7270/Q2NC630T
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50244207
PNG
(CHEMBL4090293)
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5.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50394447
PNG
(CHEMBL2159662)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2cccc3ccccc23)cc1
Show InChI InChI=1S/C29H28N2O3/c1-22(32)26-12-4-5-13-27(26)30-29(33)24-15-17-25(18-16-24)34-21-8-2-7-19-31-20-9-11-23-10-3-6-14-28(23)31/h3-6,9-18,20H,2,7-8,19,21H2,1H3/p+1
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6.5n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50244210
PNG
(CHEMBL4095995)
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6.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand


J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
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
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50119542
PNG
(CHEMBL3617550)
Show SMILES CN1CCC(CC1)C(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1F
Show InChI InChI=1S/C20H20F2N2O2/c1-24-11-9-13(10-12-24)19(25)16-3-2-4-17(18(16)22)23-20(26)14-5-7-15(21)8-6-14/h2-8,13H,9-12H2,1H3,(H,23,26)
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8.30n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1F receptor by radioligand binding assay


Bioorg Med Chem Lett 25: 4337-41 (2015)


BindingDB Entry DOI: 10.7270/Q2NC630T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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8.70n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50244201
PNG
(CHEMBL4070866)
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9.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50394448
PNG
(CHEMBL2159661)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCCC[n+]2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C30H30N2O3/c1-23(33)28-12-6-7-13-29(28)31-30(34)25-14-16-27(17-15-25)35-21-9-3-2-8-19-32-20-18-24-10-4-5-11-26(24)22-32/h4-7,10-18,20,22H,2-3,8-9,19,21H2,1H3/p+1
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9.40n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50119532
PNG
(CHEMBL3617557)
Show SMILES CN1CCC(CC1)C(=O)c1cccc(NC(=O)c2ccc(F)cc2)n1
Show InChI InChI=1S/C19H20FN3O2/c1-23-11-9-13(10-12-23)18(24)16-3-2-4-17(21-16)22-19(25)14-5-7-15(20)8-6-14/h2-8,13H,9-12H2,1H3,(H,21,22,25)
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9.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1F receptor by radioligand binding assay


Bioorg Med Chem Lett 25: 4337-41 (2015)


BindingDB Entry DOI: 10.7270/Q2NC630T
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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50130461
PNG
(4-Fluoro-N-[3-(1-methyl-4-piperidinyl)-1H-indol-5-...)
Show SMILES CN1CCC(CC1)c1c[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc12
Show InChI InChI=1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)
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22n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor (unknown origin)


Bioorg Med Chem Lett 25: 4337-41 (2015)


BindingDB Entry DOI: 10.7270/Q2NC630T
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50244194
PNG
(CHEMBL4099470)
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23n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 3


(Homo sapiens (Human))
BDBM50244205
PNG
(CHEMBL4098939)
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27n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
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
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50244202
PNG
(CHEMBL4091735)
PDB

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32n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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32n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50119540
PNG
(CHEMBL3617552)
Show SMILES CN1CCC(CC1)C(=O)c1cc(F)cc(NC(=O)c2ccc(F)cc2)c1
Show InChI InChI=1S/C20H20F2N2O2/c1-24-8-6-13(7-9-24)19(25)15-10-17(22)12-18(11-15)23-20(26)14-2-4-16(21)5-3-14/h2-5,10-13H,6-9H2,1H3,(H,23,26)
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41n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human 5HT1F receptor by radioligand binding assay


Bioorg Med Chem Lett 25: 4337-41 (2015)


BindingDB Entry DOI: 10.7270/Q2NC630T
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50394449
PNG
(CHEMBL2159660)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C29H28N2O3/c1-22(32)27-11-5-6-12-28(27)30-29(33)24-13-15-26(16-14-24)34-20-8-2-7-18-31-19-17-23-9-3-4-10-25(23)21-31/h3-6,9-17,19,21H,2,7-8,18,20H2,1H3/p+1
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45n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50394450
PNG
(CHEMBL2159659)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCC[n+]2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C28H26N2O3/c1-21(31)26-10-4-5-11-27(26)29-28(32)23-12-14-25(15-13-23)33-19-7-6-17-30-18-16-22-8-2-3-9-24(22)20-30/h2-5,8-16,18,20H,6-7,17,19H2,1H3/p+1
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46n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50394445
PNG
(CHEMBL2159664)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCCC[n+]2ccccc2)cc1
Show InChI InChI=1S/C26H28N2O3/c1-21(29)24-11-5-6-12-25(24)27-26(30)22-13-15-23(16-14-22)31-20-10-3-2-7-17-28-18-8-4-9-19-28/h4-6,8-9,11-16,18-19H,2-3,7,10,17,20H2,1H3/p+1
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47n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50394451
PNG
(CHEMBL2159658)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCC[n+]2cccc3ccccc23)cc1
Show InChI InChI=1S/C28H26N2O3/c1-21(31)25-11-3-4-12-26(25)29-28(32)23-14-16-24(17-15-23)33-20-7-6-18-30-19-8-10-22-9-2-5-13-27(22)30/h2-5,8-17,19H,6-7,18,20H2,1H3/p+1
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53n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50394447
PNG
(CHEMBL2159662)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2cccc3ccccc23)cc1
Show InChI InChI=1S/C29H28N2O3/c1-22(32)26-12-4-5-13-27(26)30-29(33)24-15-17-25(18-16-24)34-21-8-2-7-19-31-20-9-11-23-10-3-6-14-28(23)31/h3-6,9-18,20H,2,7-8,19,21H2,1H3/p+1
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55n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50244201
PNG
(CHEMBL4070866)
PDB

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55n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50394450
PNG
(CHEMBL2159659)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCC[n+]2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C28H26N2O3/c1-21(31)26-10-4-5-11-27(26)29-28(32)23-12-14-25(15-13-23)33-19-7-6-17-30-18-16-22-8-2-3-9-24(22)20-30/h2-5,8-16,18,20H,6-7,17,19H2,1H3/p+1
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56n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50244218
PNG
(CHEMBL4068189)
PDB

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58n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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62n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50394445
PNG
(CHEMBL2159664)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCCC[n+]2ccccc2)cc1
Show InChI InChI=1S/C26H28N2O3/c1-21(29)24-11-5-6-12-25(24)27-26(30)22-13-15-23(16-14-22)31-20-10-3-2-7-17-28-18-8-4-9-19-28/h4-6,8-9,11-16,18-19H,2-3,7,10,17,20H2,1H3/p+1
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66n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50056272
PNG
((1S,2S,5R,6S)-2-Amino-bicyclo[3.1.0]hexane-2,6-dic...)
Show SMILES N[C@]1(CC[C@H]2[C@@H]([C@@H]12)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1
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72n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50394446
PNG
(CHEMBL2159663)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2ccccc2)cc1
Show InChI InChI=1S/C25H26N2O3/c1-20(28)23-10-4-5-11-24(23)26-25(29)21-12-14-22(15-13-21)30-19-9-3-8-18-27-16-6-2-7-17-27/h2,4-7,10-17H,3,8-9,18-19H2,1H3/p+1
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81n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
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
Cholinesterases


(Homo sapiens (Human))
BDBM50394449
PNG
(CHEMBL2159660)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C29H28N2O3/c1-22(32)27-11-5-6-12-28(27)30-29(33)24-13-15-26(16-14-24)34-20-8-2-7-18-31-19-17-23-9-3-4-10-25(23)21-31/h3-6,9-17,19,21H,2,7-8,18,20H2,1H3/p+1
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82n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50244204
PNG
(CHEMBL4071962)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
85n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 61: 2303-2328 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01481
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50394446
PNG
(CHEMBL2159663)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCC[n+]2ccccc2)cc1
Show InChI InChI=1S/C25H26N2O3/c1-20(28)23-10-4-5-11-24(23)26-25(29)21-12-14-22(15-13-21)30-19-9-3-8-18-27-16-6-2-7-17-27/h2,4-7,10-17H,3,8-9,18-19H2,1H3/p+1
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
93n/an/an/an/an/an/an/an/a



Central China Normal University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BChE using acetylthiocholine as substrate


Bioorg Med Chem 20: 6739-50 (2012)


Article DOI: 10.1016/j.bmc.2012.09.016
BindingDB Entry DOI: 10.7270/Q2ZW1N1Z
More data for this
Ligand-Target Pair
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