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Compile Data Set for Download or QSAR

Found 20 hits from Centre for Addiction and Mental Health   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50091096
PNG
(5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(Cl)cc1N
Show InChI InChI=1S/C15H17ClN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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0.270n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Serotonin transporter


J Med Chem 43: 3103-10 (2000)


Article DOI: 10.1021/jm000079i
BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50091098
PNG
(2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-trifluo...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C(F)(F)F
Show InChI InChI=1S/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3
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0.330n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Serotonin transporter


J Med Chem 43: 3103-10 (2000)


Article DOI: 10.1021/jm000079i
BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50091097
PNG
(3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-b...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C#N
Show InChI InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Serotonin transporter


J Med Chem 43: 3103-10 (2000)


Article DOI: 10.1021/jm000079i
BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50091095
PNG
(2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-methoxy...)
Show SMILES COc1ccc(Sc2ccccc2CN(C)C)c(N)c1
Show InChI InChI=1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3
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1.89n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Serotonin transporter


J Med Chem 43: 3103-10 (2000)


Article DOI: 10.1021/jm000079i
BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50091096
PNG
(5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(Cl)cc1N
Show InChI InChI=1S/C15H17ClN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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115n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Dopamine transporter


J Med Chem 43: 3103-10 (2000)


Article DOI: 10.1021/jm000079i
BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50091096
PNG
(5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(Cl)cc1N
Show InChI InChI=1S/C15H17ClN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
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230n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Norepinephrine transporter


J Med Chem 43: 3103-10 (2000)


Article DOI: 10.1021/jm000079i
BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50091098
PNG
(2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-trifluo...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C(F)(F)F
Show InChI InChI=1S/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3
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1.21E+3n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Norepinephrine transporter


J Med Chem 43: 3103-10 (2000)


Article DOI: 10.1021/jm000079i
BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50091097
PNG
(3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-b...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C#N
Show InChI InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3
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1.35E+3n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Norepinephrine transporter


J Med Chem 43: 3103-10 (2000)


Article DOI: 10.1021/jm000079i
BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50091097
PNG
(3-Amino-4-(2-dimethylaminomethyl-phenylsulfanyl)-b...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C#N
Show InChI InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3
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1.42E+3n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Dopamine transporter


J Med Chem 43: 3103-10 (2000)


Article DOI: 10.1021/jm000079i
BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50091095
PNG
(2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-methoxy...)
Show SMILES COc1ccc(Sc2ccccc2CN(C)C)c(N)c1
Show InChI InChI=1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3
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1.99E+3n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Norepinephrine transporter


J Med Chem 43: 3103-10 (2000)


Article DOI: 10.1021/jm000079i
BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50091098
PNG
(2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-trifluo...)
Show SMILES CN(C)Cc1ccccc1Sc1ccc(cc1N)C(F)(F)F
Show InChI InChI=1S/C16H17F3N2S/c1-21(2)10-11-5-3-4-6-14(11)22-15-8-7-12(9-13(15)20)16(17,18)19/h3-9H,10,20H2,1-2H3
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2.04E+3n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Dopamine transporter


J Med Chem 43: 3103-10 (2000)


Article DOI: 10.1021/jm000079i
BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50091095
PNG
(2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-methoxy...)
Show SMILES COc1ccc(Sc2ccccc2CN(C)C)c(N)c1
Show InChI InChI=1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3
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2.65E+3n/an/an/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
In vitro binding affinity on cloned Dopamine transporter


J Med Chem 43: 3103-10 (2000)


Article DOI: 10.1021/jm000079i
BindingDB Entry DOI: 10.7270/Q2J67G4W
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50424227
PNG
(CHEMBL2314112)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)C1=NCCO1
Show InChI InChI=1S/C16H22N2O3/c1-2-3-4-5-9-18-16(19)21-14-8-6-7-13(12-14)15-17-10-11-20-15/h6-8,12H,2-5,9-11H2,1H3,(H,18,19)
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n/an/a 0.550n/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
Inhibition of FAAH-mediated [3H]anandamide hydrolysis in rat brain homogenate assessed as [3H]ethanolamine production incubated for 90 mins prior to ...


J Med Chem 56: 201-9 (2013)


Article DOI: 10.1021/jm301492y
BindingDB Entry DOI: 10.7270/Q2XD130R
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50436356
PNG
(CHEMBL2396702)
Show SMILES FCCCCCNC(=O)Oc1cccc(c1)C1=NCCO1
Show InChI InChI=1S/C15H19FN2O3/c16-7-2-1-3-8-18-15(19)21-13-6-4-5-12(11-13)14-17-9-10-20-14/h4-6,11H,1-3,7-10H2,(H,18,19)
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n/an/a 0.813n/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
Inhibition of FAAH in rat brain homogenates using [3H]anandamide as substrate preincubated for 60 mins by liquid scintillation spectroscopy


Bioorg Med Chem 21: 4351-7 (2013)


Article DOI: 10.1016/j.bmc.2013.04.077
BindingDB Entry DOI: 10.7270/Q2RN398F
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50436356
PNG
(CHEMBL2396702)
Show SMILES FCCCCCNC(=O)Oc1cccc(c1)C1=NCCO1
Show InChI InChI=1S/C15H19FN2O3/c16-7-2-1-3-8-18-15(19)21-13-6-4-5-12(11-13)14-17-9-10-20-14/h4-6,11H,1-3,7-10H2,(H,18,19)
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n/an/a 0.820n/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
Inhibition of FAAH in rat brain homogenates using [3H]anandamide as substrate preincubated for 60 mins by liquid scintillation spectroscopy


Bioorg Med Chem 21: 4351-7 (2013)


Article DOI: 10.1016/j.bmc.2013.04.077
BindingDB Entry DOI: 10.7270/Q2RN398F
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM50424227
PNG
(CHEMBL2314112)
Show SMILES CCCCCCNC(=O)Oc1cccc(c1)C1=NCCO1
Show InChI InChI=1S/C16H22N2O3/c1-2-3-4-5-9-18-16(19)21-14-8-6-7-13(12-14)15-17-10-11-20-15/h6-8,12H,2-5,9-11H2,1H3,(H,18,19)
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n/an/a 1.20n/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
Inhibition of FAAH-mediated [3H]anandamide hydrolysis in rat brain homogenate assessed as [3H]ethanolamine production incubated for 45 mins prior to ...


J Med Chem 56: 201-9 (2013)


Article DOI: 10.1021/jm301492y
BindingDB Entry DOI: 10.7270/Q2XD130R
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM97458
PNG
(FAAH Inhibitor, 2g)
Show SMILES Oc1ccc(OC(=O)NC2CCCCC2)cc1-c1ccccc1
Show InChI InChI=1S/C19H21NO3/c21-18-12-11-16(13-17(18)14-7-3-1-4-8-14)23-19(22)20-15-9-5-2-6-10-15/h1,3-4,7-8,11-13,15,21H,2,5-6,9-10H2,(H,20,22)
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n/an/a 4.90n/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
Inhibition of FAAH-mediated [3H]anandamide hydrolysis in rat brain homogenate assessed as [3H]ethanolamine production incubated for 90 mins prior to ...


J Med Chem 56: 201-9 (2013)


Article DOI: 10.1021/jm301492y
BindingDB Entry DOI: 10.7270/Q2XD130R
More data for this
Ligand-Target Pair
Anandamide amidohydrolase


(Rattus norvegicus (rat))
BDBM97458
PNG
(FAAH Inhibitor, 2g)
Show SMILES Oc1ccc(OC(=O)NC2CCCCC2)cc1-c1ccccc1
Show InChI InChI=1S/C19H21NO3/c21-18-12-11-16(13-17(18)14-7-3-1-4-8-14)23-19(22)20-15-9-5-2-6-10-15/h1,3-4,7-8,11-13,15,21H,2,5-6,9-10H2,(H,20,22)
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n/an/a 9.40n/an/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
Inhibition of FAAH-mediated [3H]anandamide hydrolysis in rat brain homogenate assessed as [3H]ethanolamine production incubated for 45 mins prior to ...


J Med Chem 56: 201-9 (2013)


Article DOI: 10.1021/jm301492y
BindingDB Entry DOI: 10.7270/Q2XD130R
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50241366
PNG
((S)-1-(isopropylamino)-3-(m-tolyloxy)propan-2-ol |...)
Show SMILES CC(C)NC[C@H](O)COc1cccc(C)c1
Show InChI InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3/t12-/m0/s1
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n/an/an/a 1.20n/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to beta2 adrenergic receptor


J Med Chem 51: 5093-100 (2008)


Article DOI: 10.1021/jm800227h
BindingDB Entry DOI: 10.7270/Q2NZ87GC
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (human))
BDBM50241366
PNG
((S)-1-(isopropylamino)-3-(m-tolyloxy)propan-2-ol |...)
Show SMILES CC(C)NC[C@H](O)COc1cccc(C)c1
Show InChI InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3/t12-/m0/s1
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n/an/an/a 0.380n/an/an/an/an/a



Centre for Addiction and Mental Health

Curated by ChEMBL


Assay Description
Binding affinity to beta-1 adrenergic receptor


J Med Chem 51: 5093-100 (2008)


Article DOI: 10.1021/jm800227h
BindingDB Entry DOI: 10.7270/Q2NZ87GC
More data for this
Ligand-Target Pair