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Compile Data Set for Download or QSAR

Found 44 hits with Last Name = 'gulyás' and Initial = 'b'   
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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50007522
PNG
(5-Bromo-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2,3-dime...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC |r|
Show InChI InChI=1S/C16H23BrN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1
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0.00300n/an/an/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor (unknown origin)


Bioorg Med Chem 16: 6467-73 (2008)


Article DOI: 10.1016/j.bmc.2008.05.039
BindingDB Entry DOI: 10.7270/Q2QN66JM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50007522
PNG
(5-Bromo-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2,3-dime...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC |r|
Show InChI InChI=1S/C16H23BrN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor (unknown origin)


Bioorg Med Chem 16: 6467-73 (2008)


Article DOI: 10.1016/j.bmc.2008.05.039
BindingDB Entry DOI: 10.7270/Q2QN66JM
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50253862
PNG
((-)-3-(4-Chlorophenyl)-N'-[(4-iodophenyl)sulfonyl]...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(I)cc1 |r,t:8|
Show InChI InChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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0.400n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50253826
PNG
((-)-3-(4-Chlorophenyl)-N'-[(4-cyanophenyl)sulfonyl...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(cc1)C#N |r,t:8|
Show InChI InChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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1n/an/an/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity at NET


Bioorg Med Chem 15: 616-25 (2006)


Article DOI: 10.1016/j.bmc.2006.10.065
BindingDB Entry DOI: 10.7270/Q22B8XPV
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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1.40n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from CB1 receptor by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
BindingDB Entry DOI: 10.7270/Q23J3D3H
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50311076
PNG
(CHEMBL1079079 | [125I]1-(2-iodophenyl)-4-cyano-5-(...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
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3.40n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from CB1 receptor by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
BindingDB Entry DOI: 10.7270/Q23J3D3H
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50199005
PNG
((S)-2-((S)-(2-methoxyphenoxy)(phenyl)methyl)morpho...)
Show SMILES COc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1 |r|
Show InChI InChI=1S/C18H21NO3/c1-20-15-9-5-6-10-16(15)22-18(14-7-3-2-4-8-14)17-13-19-11-12-21-17/h2-10,17-19H,11-13H2,1H3/t17-,18-/m0/s1
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7.93n/an/an/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity at NET


Bioorg Med Chem 15: 616-25 (2006)


Article DOI: 10.1016/j.bmc.2006.10.065
BindingDB Entry DOI: 10.7270/Q22B8XPV
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50199003
PNG
((R)-1-(10,11-dihydro-dibenzo[b,f]azepin-5-yl)-3-me...)
Show SMILES CNC[C@@H](O)CN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2O/c1-19-12-16(21)13-20-17-8-4-2-6-14(17)10-11-15-7-3-5-9-18(15)20/h2-9,16,19,21H,10-13H2,1H3/t16-/m1/s1
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8.29n/an/an/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity at NET


Bioorg Med Chem 15: 616-25 (2006)


Article DOI: 10.1016/j.bmc.2006.10.065
BindingDB Entry DOI: 10.7270/Q22B8XPV
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50199004
PNG
((S,S)-1-cyclopentyl-2-(5-fluoro-2-methoxy-phenyl)-...)
Show SMILES COc1ccc(F)cc1C[C@](O)(C1CCCC1)[C@@H]1CNCCO1
Show InChI InChI=1S/C18H26FNO3/c1-22-16-7-6-15(19)10-13(16)11-18(21,14-4-2-3-5-14)17-12-20-8-9-23-17/h6-7,10,14,17,20-21H,2-5,8-9,11-12H2,1H3/t17-,18-/m0/s1
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10.8n/an/an/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity at NET


Bioorg Med Chem 15: 616-25 (2006)


Article DOI: 10.1016/j.bmc.2006.10.065
BindingDB Entry DOI: 10.7270/Q22B8XPV
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50253861
PNG
((+)-3-(4-Chlorophenyl)-N'-[(4-cyanophenyl)sulfonyl...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(cc1)C#N |r,t:8|
Show InChI InChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m0/s1
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16.9n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50253863
PNG
((+)-3-(4-Chlorophenyl)-N'-[(4-iodophenyl)sulfonyl]...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(I)cc1 |r,t:8|
Show InChI InChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m0/s1
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17.4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50311076
PNG
(CHEMBL1079079 | [125I]1-(2-iodophenyl)-4-cyano-5-(...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
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94n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]8OH-DPAT from 5HT1A receptor at 10 uM by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
BindingDB Entry DOI: 10.7270/Q23J3D3H
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50311076
PNG
(CHEMBL1079079 | [125I]1-(2-iodophenyl)-4-cyano-5-(...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
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548n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from CB2 receptor by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
BindingDB Entry DOI: 10.7270/Q23J3D3H
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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697n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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927n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from CB2 receptor by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
BindingDB Entry DOI: 10.7270/Q23J3D3H
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50311076
PNG
(CHEMBL1079079 | [125I]1-(2-iodophenyl)-4-cyano-5-(...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
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1.48E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from kappa opioid receptor at 10 uM by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
BindingDB Entry DOI: 10.7270/Q23J3D3H
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50311076
PNG
(CHEMBL1079079 | [125I]1-(2-iodophenyl)-4-cyano-5-(...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
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1.50E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid at 10 uM by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
BindingDB Entry DOI: 10.7270/Q23J3D3H
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50311076
PNG
(CHEMBL1079079 | [125I]1-(2-iodophenyl)-4-cyano-5-(...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
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3.17E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO at 10 uM by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
BindingDB Entry DOI: 10.7270/Q23J3D3H
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50253862
PNG
((-)-3-(4-Chlorophenyl)-N'-[(4-iodophenyl)sulfonyl]...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(I)cc1 |r,t:8|
Show InChI InChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50253861
PNG
((+)-3-(4-Chlorophenyl)-N'-[(4-cyanophenyl)sulfonyl...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(cc1)C#N |r,t:8|
Show InChI InChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50253826
PNG
((-)-3-(4-Chlorophenyl)-N'-[(4-cyanophenyl)sulfonyl...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(cc1)C#N |r,t:8|
Show InChI InChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50253863
PNG
((+)-3-(4-Chlorophenyl)-N'-[(4-iodophenyl)sulfonyl]...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(I)cc1 |r,t:8|
Show InChI InChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50253826
PNG
((-)-3-(4-Chlorophenyl)-N'-[(4-cyanophenyl)sulfonyl...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(cc1)C#N |r,t:8|
Show InChI InChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m1/s1
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>7.71E+3n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human cloned 5HT2A receptor


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50253826
PNG
((-)-3-(4-Chlorophenyl)-N'-[(4-cyanophenyl)sulfonyl...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(cc1)C#N |r,t:8|
Show InChI InChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]tiotidine from human cloned histamine H2 receptor


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50253826
PNG
((-)-3-(4-Chlorophenyl)-N'-[(4-cyanophenyl)sulfonyl...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(cc1)C#N |r,t:8|
Show InChI InChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [3H]alpha methyl histamine from human cloned histamine H3 receptor


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50311076
PNG
(CHEMBL1079079 | [125I]1-(2-iodophenyl)-4-cyano-5-(...)
Show SMILES COc1ccc(cc1)-c1c(C#N)c(nn1-c1ccccc1I)C(=O)NN1CCCCC1
Show InChI InChI=1S/C23H22IN5O2/c1-31-17-11-9-16(10-12-17)22-18(15-25)21(23(30)27-28-13-5-2-6-14-28)26-29(22)20-8-4-3-7-19(20)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,27,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [125I]Iodoclonidine from alpha-2C adrenergic receptor at 10 uM by scintillation counting


Bioorg Med Chem Lett 19: 6209-12 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.092
BindingDB Entry DOI: 10.7270/Q23J3D3H
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50253862
PNG
((-)-3-(4-Chlorophenyl)-N'-[(4-iodophenyl)sulfonyl]...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(I)cc1 |r,t:8|
Show InChI InChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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n/an/a 2.20n/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50253826
PNG
((-)-3-(4-Chlorophenyl)-N'-[(4-cyanophenyl)sulfonyl...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(cc1)C#N |r,t:8|
Show InChI InChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 30.2n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A expressed in insect cells assessed as inhibition of kynuramine oxidation after 30 mins by fluorescence assay


J Med Chem 54: 7023-9 (2011)


Article DOI: 10.1021/jm200710b
BindingDB Entry DOI: 10.7270/Q2765FQJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM15579
PNG
(CHEMBL972 | DEPRENYL | L-Deprenyl | N-methyl-N-[(2...)
Show SMILES C[C@H](Cc1ccccc1)N(C)CC#C |r|
Show InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
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n/an/a 85.2n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in insect cells assessed as inhibition of kynuramine oxidation after 30 mins by fluorescence assay


J Med Chem 54: 7023-9 (2011)


Article DOI: 10.1021/jm200710b
BindingDB Entry DOI: 10.7270/Q2765FQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50253861
PNG
((+)-3-(4-Chlorophenyl)-N'-[(4-cyanophenyl)sulfonyl...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(cc1)C#N |r,t:8|
Show InChI InChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50253863
PNG
((+)-3-(4-Chlorophenyl)-N'-[(4-iodophenyl)sulfonyl]...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(I)cc1 |r,t:8|
Show InChI InChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m0/s1
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n/an/a 104n/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50355808
PNG
(CHEMBL1911928)
Show SMILES CN(CC#C)[C@H](CF)Cc1ccccc1 |r|
Show InChI InChI=1S/C13H16FN/c1-3-9-15(2)13(11-14)10-12-7-5-4-6-8-12/h1,4-8,13H,9-11H2,2H3/t13-/m0/s1
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n/an/a 171n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in insect cells assessed as inhibition of kynuramine oxidation after 30 mins by fluorescence assay


J Med Chem 54: 7023-9 (2011)


Article DOI: 10.1021/jm200710b
BindingDB Entry DOI: 10.7270/Q2765FQJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50355806
PNG
(CHEMBL1911926)
Show SMILES C[C@H](Cc1ccccc1)N(CCF)CC#C |r|
Show InChI InChI=1S/C14H18FN/c1-3-10-16(11-9-15)13(2)12-14-7-5-4-6-8-14/h1,4-8,13H,9-12H2,2H3/t13-/m1/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in insect cells assessed as inhibition of kynuramine oxidation after 30 mins by fluorescence assay


J Med Chem 54: 7023-9 (2011)


Article DOI: 10.1021/jm200710b
BindingDB Entry DOI: 10.7270/Q2765FQJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50355808
PNG
(CHEMBL1911928)
Show SMILES CN(CC#C)[C@H](CF)Cc1ccccc1 |r|
Show InChI InChI=1S/C13H16FN/c1-3-9-15(2)13(11-14)10-12-7-5-4-6-8-12/h1,4-8,13H,9-11H2,2H3/t13-/m0/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A expressed in insect cells assessed as inhibition of kynuramine oxidation after 30 mins by fluorescence assay


J Med Chem 54: 7023-9 (2011)


Article DOI: 10.1021/jm200710b
BindingDB Entry DOI: 10.7270/Q2765FQJ
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50355807
PNG
(CHEMBL1911927)
Show SMILES C[C@H]([C@H](F)c1ccccc1)N(C)CC#C |r|
Show InChI InChI=1S/C13H16FN/c1-4-10-15(3)11(2)13(14)12-8-6-5-7-9-12/h1,5-9,11,13H,10H2,2-3H3/t11-,13+/m1/s1
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n/an/a>2.00E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B expressed in insect cells assessed as inhibition of kynuramine oxidation after 30 mins by fluorescence assay


J Med Chem 54: 7023-9 (2011)


Article DOI: 10.1021/jm200710b
BindingDB Entry DOI: 10.7270/Q2765FQJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21278
PNG
(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl...)
Show SMILES Cc1c(nn(c1-c1ccc(Cl)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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n/an/a 4.57E+3n/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50253826
PNG
((-)-3-(4-Chlorophenyl)-N'-[(4-cyanophenyl)sulfonyl...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(cc1)C#N |r,t:8|
Show InChI InChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m1/s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50253861
PNG
((+)-3-(4-Chlorophenyl)-N'-[(4-cyanophenyl)sulfonyl...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(cc1)C#N |r,t:8|
Show InChI InChI=1S/C23H18ClN5O2S/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-29(27-22)23(26)28-32(30,31)20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H2,26,28)/t21-/m0/s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50253863
PNG
((+)-3-(4-Chlorophenyl)-N'-[(4-iodophenyl)sulfonyl]...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(I)cc1 |r,t:8|
Show InChI InChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m0/s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50253862
PNG
((-)-3-(4-Chlorophenyl)-N'-[(4-iodophenyl)sulfonyl]...)
Show SMILES Clc1ccc(cc1)C1=NN(C[C@@H]1c1ccccc1)C(=N)NS(=O)(=O)c1ccc(I)cc1 |r,t:8|
Show InChI InChI=1S/C22H18ClIN4O2S/c23-17-8-6-16(7-9-17)21-20(15-4-2-1-3-5-15)14-28(26-21)22(25)27-31(29,30)19-12-10-18(24)11-13-19/h1-13,20H,14H2,(H2,25,27)/t20-/m1/s1
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n/an/a>3.30E+4n/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay


J Med Chem 51: 5608-16 (2008)


Article DOI: 10.1021/jm800329z
BindingDB Entry DOI: 10.7270/Q2GT5N00
More data for this
Ligand-Target Pair