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Compile Data Set for Download or QSAR

Found 54 hits with Last Name = 'cohen' and Initial = 'jb'   
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
Choline acetylase


(RAT)
BDBM50026220
PNG
(2-hydroxy-N,N,N-trimethylethanaminium | CHEMBL2824...)
Show SMILES C[N+](C)(C)CCO
Show InChI InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
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4.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Choline Acetyltransferase


(RAT)
BDBM50026470
PNG
((2-Hydroxy-ethyl)-dimethyl-sulfonium; iodide | CHE...)
Show SMILES CS(C)(I)CCO
Show InChI InChI=1S/C4H11IOS/c1-7(2,5)4-3-6/h6H,3-4H2,1-2H3
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4.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026480
PNG
(CHEMBL283149 | Trimethyl-sulfoniumoxide; iodide)
Show SMILES CS(C)(C)(I)=O
Show InChI InChI=1S/C3H9IOS/c1-6(2,3,4)5/h1-3H3
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1.30E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026468
PNG
(CHEMBL25340 | Trimethyl-sulfonium; iodide)
Show SMILES C[S+](C)C
Show InChI InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1
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2.00E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026469
PNG
(2-Trimethylsilanyl-ethanol | CHEMBL25482)
Show SMILES C[Si](C)(C)CCO
Show InChI InChI=1S/C5H14OSi/c1-7(2,3)5-4-6/h6H,4-5H2,1-3H3
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3.30E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline acetylase


(RAT)
BDBM50026475
PNG
(Acetic acid 2-methanesulfonyl-ethyl ester | CHEMBL...)
Show SMILES CC(=O)OCCS(C)(=O)=O
Show InChI InChI=1S/C5H10O4S/c1-5(6)9-3-4-10(2,7)8/h3-4H2,1-2H3
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6.40E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline acetylase


(RAT)
BDBM50026468
PNG
(CHEMBL25340 | Trimethyl-sulfonium; iodide)
Show SMILES C[S+](C)C
Show InChI InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1
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7.20E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026474
PNG
(3,3-Dimethyl-butan-1-ol | CHEMBL25029)
Show SMILES CC(C)(C)CCO
Show InChI InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
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7.50E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026220
PNG
(2-hydroxy-N,N,N-trimethylethanaminium | CHEMBL2824...)
Show SMILES C[N+](C)(C)CCO
Show InChI InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
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7.60E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Choline Acetyltransferase


(RAT)
BDBM50026477
PNG
(2-Methanesulfonyl-ethanol | CHEMBL281616)
Show SMILES CS(=O)(=O)CCO
Show InChI InChI=1S/C3H8O3S/c1-7(5,6)3-2-4/h4H,2-3H2,1H3
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8.70E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026475
PNG
(Acetic acid 2-methanesulfonyl-ethyl ester | CHEMBL...)
Show SMILES CC(=O)OCCS(C)(=O)=O
Show InChI InChI=1S/C5H10O4S/c1-5(6)9-3-4-10(2,7)8/h3-4H2,1-2H3
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1.10E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline acetylase


(RAT)
BDBM50026470
PNG
((2-Hydroxy-ethyl)-dimethyl-sulfonium; iodide | CHE...)
Show SMILES CS(C)(I)CCO
Show InChI InChI=1S/C4H11IOS/c1-7(2,5)4-3-6/h6H,3-4H2,1-2H3
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1.30E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026478
PNG
(5-dimethylamino-2-pentanone-N-oxide | CHEMBL25004)
Show SMILES CC(=O)CCC[N+](C)(C)[O-]
Show InChI InChI=1S/C7H15NO2/c1-7(9)5-4-6-8(2,3)10/h4-6H2,1-3H3
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1.40E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis of acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline acetylase


(RAT)
BDBM50026474
PNG
(3,3-Dimethyl-butan-1-ol | CHEMBL25029)
Show SMILES CC(C)(C)CCO
Show InChI InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
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1.90E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(competitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026472
PNG
((CH3)2SO | (methanesulfinyl)methanedimethyl sulfox...)
Show SMILES CS(C)=O
Show InChI InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
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2.50E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline acetylase


(RAT)
BDBM50026473
PNG
(CHEMBL25028 | Sulfonylbismethane | dimethyl sulfon...)
Show SMILES CS(C)(=O)=O
Show InChI InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
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2.80E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026479
PNG
(2-Methylsulfanyl-ethanol | CHEMBL277871)
Show InChI InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
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4.00E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM36173
PNG
(1-butanol | 1-butanol-d10 | CHEMBL14245)
Show InChI InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
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4.70E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline acetylase


(RAT)
BDBM50026477
PNG
(2-Methanesulfonyl-ethanol | CHEMBL281616)
Show SMILES CS(=O)(=O)CCO
Show InChI InChI=1S/C3H8O3S/c1-7(5,6)3-2-4/h4H,2-3H2,1H3
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1.00E+8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(com)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
Choline Acetyltransferase


(RAT)
BDBM50026473
PNG
(CHEMBL25028 | Sulfonylbismethane | dimethyl sulfon...)
Show SMILES CS(C)(=O)=O
Show InChI InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
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2.60E+8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for reversible inhibition of hydrolysis acetylcholine by acetylcholinesterase and represented as KI(noncompetitive)


J Med Chem 28: 1309-13 (1985)


Article DOI: 10.1021/jm00147a033
BindingDB Entry DOI: 10.7270/Q26W994C
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50395121
PNG
(CHEMBL2163548)
Show SMILES CN1C(=O)NC(=O)[C@](CC=C)(C1=O)c1cccc(c1)C1(N=N1)C(F)(F)F
Show InChI InChI=1S/C16H13F3N4O3/c1-3-7-14(11(24)20-13(26)23(2)12(14)25)9-5-4-6-10(8-9)15(21-22-15)16(17,18)19/h3-6,8H,1,7H2,2H3,(H,20,24,26)/t14-/m1/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]R-(-)-14 from human FLAG-tagged alpha1 GABA A receptor expressed in HEK293S cells


J Med Chem 55: 6554-65 (2012)


Article DOI: 10.1021/jm300631e
BindingDB Entry DOI: 10.7270/Q25B03MX
More data for this
Ligand-Target Pair
GABA A receptor alpha-4/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50395121
PNG
(CHEMBL2163548)
Show SMILES CN1C(=O)NC(=O)[C@](CC=C)(C1=O)c1cccc(c1)C1(N=N1)C(F)(F)F
Show InChI InChI=1S/C16H13F3N4O3/c1-3-7-14(11(24)20-13(26)23(2)12(14)25)9-5-4-6-10(8-9)15(21-22-15)16(17,18)19/h3-6,8H,1,7H2,2H3,(H,20,24,26)/t14-/m1/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]R-(-)-14 from human FLAG-tagged beta3 GABA A receptor expressed in HEK293S cells


J Med Chem 55: 6554-65 (2012)


Article DOI: 10.1021/jm300631e
BindingDB Entry DOI: 10.7270/Q25B03MX
More data for this
Ligand-Target Pair
Acetylcholine receptor protein alpha/beta/delta/gamma chain


(Torpedo californica)
BDBM50125936
PNG
(3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic a...)
Show SMILES C[C@H](c1ccccc1)n1cncc1C(=O)OCCC1(C)N=N1
Show InChI InChI=1S/C16H18N4O2/c1-12(13-6-4-3-5-7-13)20-11-17-10-14(20)15(21)22-9-8-16(2)18-19-16/h3-7,10-12H,8-9H2,1-2H3/t12-/m1/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of currents when compound wascoapplied with acetylcholine to recombinant Torpedo nAcChoR (from 6 oocytes)


J Med Chem 46: 1257-65 (2003)


Article DOI: 10.1021/jm020465v
BindingDB Entry DOI: 10.7270/Q24J0FVZ
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha1/beta1/gamma/delta


(MOUSE-Mus musculus)
BDBM50125934
PNG
(3-(1-Phenyl-ethyl)-3H-imidazole-4-carboxylic acid ...)
Show SMILES CC(c1ccccc1)n1cncc1C(=O)OCCC1(C)N=N1
Show InChI InChI=1S/C16H18N4O2/c1-12(13-6-4-3-5-7-13)20-11-17-10-14(20)15(21)22-9-8-16(2)18-19-16/h3-7,10-12H,8-9H2,1-2H3
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n/an/a 2.50E+4n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of recombinant embryonic mouse muscle Nicotinic Acetylcholine Receptor (3 oocytes)


J Med Chem 46: 1257-65 (2003)


Article DOI: 10.1021/jm020465v
BindingDB Entry DOI: 10.7270/Q24J0FVZ
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Muscle


(RAT)
BDBM50079884
PNG
(2-(3-Pentyl-3H-diazirin-3-yl)-ethanol | CHEMBL1118...)
Show SMILES CCCCCC1(CCO)N=N1
Show InChI InChI=1S/C8H16N2O/c1-2-3-4-5-8(6-7-11)9-10-8/h11H,2-7H2,1H3
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n/an/a 3.30E+4n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory potency against Nicotinic acetylcholine receptor in Rat muscle.


J Med Chem 42: 3300-7 (1999)


Article DOI: 10.1021/jm9806300
BindingDB Entry DOI: 10.7270/Q28P5ZPF
More data for this
Ligand-Target Pair
Acetylcholine receptor protein alpha/beta/delta/gamma chain


(Torpedo californica)
BDBM50125935
PNG
((R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic ac...)
Show SMILES CCOC(=O)c1cncn1[C@H](C)c1ccccc1
Show InChI InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
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n/an/a 4.10E+4n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
In vitro inhibition of 5-[125I]-A-85,380 binding to alpha2 beta4 nicotinic acetylcholine receptor (nAChR) in rat brain


J Med Chem 46: 1257-65 (2003)


Article DOI: 10.1021/jm020465v
BindingDB Entry DOI: 10.7270/Q24J0FVZ
More data for this
Ligand-Target Pair
Nicotinic acetylcholine receptor alpha1/beta1/gamma/delta


(MOUSE-Mus musculus)
BDBM50125935
PNG
((R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic ac...)
Show SMILES CCOC(=O)c1cncn1[C@H](C)c1ccccc1
Show InChI InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of recombinant embryonic mouse muscle Nicotinic Acetylcholine Receptor (3 oocytes)


J Med Chem 46: 1257-65 (2003)


Article DOI: 10.1021/jm020465v
BindingDB Entry DOI: 10.7270/Q24J0FVZ
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50125939
PNG
(3-((S)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic a...)
Show SMILES C[C@@H](c1ccccc1)n1cncc1C(=O)OCCC1(C)N=N1
Show InChI InChI=1S/C16H18N4O2/c1-12(13-6-4-3-5-7-13)20-11-17-10-14(20)15(21)22-9-8-16(2)18-19-16/h3-7,10-12H,8-9H2,1-2H3/t12-/m0/s1
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n/an/a 6.63E+4n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
In vitro inhibition of 5-(125I)A-85380 binding to nicotinic acetylcholine receptor (nAChR) of rat brain


J Med Chem 46: 1257-65 (2003)


Article DOI: 10.1021/jm020465v
BindingDB Entry DOI: 10.7270/Q24J0FVZ
More data for this
Ligand-Target Pair
GABA A receptor alpha-4/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50055935
PNG
(5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidi...)
Show SMILES CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
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n/an/a 8.80E+4n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]R-(-)-14 from human FLAG-tagged beta3 GABA A receptor expressed in HEK293S cells


J Med Chem 55: 6554-65 (2012)


Article DOI: 10.1021/jm300631e
BindingDB Entry DOI: 10.7270/Q25B03MX
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50125936
PNG
(3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic a...)
Show SMILES C[C@H](c1ccccc1)n1cncc1C(=O)OCCC1(C)N=N1
Show InChI InChI=1S/C16H18N4O2/c1-12(13-6-4-3-5-7-13)20-11-17-10-14(20)15(21)22-9-8-16(2)18-19-16/h3-7,10-12H,8-9H2,1-2H3/t12-/m1/s1
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n/an/a 1.04E+5n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
In vitro inhibition of 5-(125I)A-85380 binding to nicotinic acetylcholine receptor (nAChR) of rat brain


J Med Chem 46: 1257-65 (2003)


Article DOI: 10.1021/jm020465v
BindingDB Entry DOI: 10.7270/Q24J0FVZ
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50395120
PNG
(CHEMBL2163549)
Show SMILES CN1C(=O)NC(=O)[C@@](CC=C)(C1=O)c1cccc(c1)C1(N=N1)C(F)(F)F
Show InChI InChI=1S/C16H13F3N4O3/c1-3-7-14(11(24)20-13(26)23(2)12(14)25)9-5-4-6-10(8-9)15(21-22-15)16(17,18)19/h3-6,8H,1,7H2,2H3,(H,20,24,26)/t14-/m0/s1
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n/an/a 1.20E+5n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]R-(-)-14 from human FLAG-tagged alpha1 GABA A receptor expressed in HEK293S cells


J Med Chem 55: 6554-65 (2012)


Article DOI: 10.1021/jm300631e
BindingDB Entry DOI: 10.7270/Q25B03MX
More data for this
Ligand-Target Pair
GABA A receptor alpha-4/beta-3/gamma-2


(Homo sapiens (Human))
BDBM50395120
PNG
(CHEMBL2163549)
Show SMILES CN1C(=O)NC(=O)[C@@](CC=C)(C1=O)c1cccc(c1)C1(N=N1)C(F)(F)F
Show InChI InChI=1S/C16H13F3N4O3/c1-3-7-14(11(24)20-13(26)23(2)12(14)25)9-5-4-6-10(8-9)15(21-22-15)16(17,18)19/h3-6,8H,1,7H2,2H3,(H,20,24,26)/t14-/m0/s1
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n/an/a 1.70E+5n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]R-(-)-14 from human FLAG-tagged beta3 GABA A receptor expressed in HEK293S cells


J Med Chem 55: 6554-65 (2012)


Article DOI: 10.1021/jm300631e
BindingDB Entry DOI: 10.7270/Q25B03MX
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50125937
PNG
(3-((S)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic a...)
Show SMILES CCOC(=O)c1cncn1[C@@H](C)c1ccccc1
Show InChI InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1
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n/an/a 2.95E+5n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
In vitro inhibition of 5-(125I)A-85380 binding to nicotinic acetylcholine receptor (nAChR) of rat brain


J Med Chem 46: 1257-65 (2003)


Article DOI: 10.1021/jm020465v
BindingDB Entry DOI: 10.7270/Q24J0FVZ
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50125935
PNG
((R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic ac...)
Show SMILES CCOC(=O)c1cncn1[C@H](C)c1ccccc1
Show InChI InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
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n/an/a 5.77E+5n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibition of currents elicited by GABA at EC5 (6-12 uM)


J Med Chem 46: 1257-65 (2003)


Article DOI: 10.1021/jm020465v
BindingDB Entry DOI: 10.7270/Q24J0FVZ
More data for this
Ligand-Target Pair
GABA A receptor alpha-1/beta-1/gamma-2


(Homo sapiens (Human))
BDBM50055935
PNG
(5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidi...)
Show SMILES CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
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n/an/a 1.00E+6n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]R-(-)-14 from human FLAG-tagged alpha1 GABA A receptor expressed in HEK293S cells


J Med Chem 55: 6554-65 (2012)


Article DOI: 10.1021/jm300631e
BindingDB Entry DOI: 10.7270/Q25B03MX
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50125935
PNG
((R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic ac...)
Show SMILES CCOC(=O)c1cncn1[C@H](C)c1ccccc1
Show InChI InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
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n/an/an/an/a 1.20E+3n/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Ability to enhance currents from alpha-1-beta-2-gamma-2L-subunit of GABA receptor elicited by low concentrations of GABA


J Med Chem 46: 1257-65 (2003)


Article DOI: 10.1021/jm020465v
BindingDB Entry DOI: 10.7270/Q24J0FVZ
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50282234
PNG
(CHEMBL4163464)
Show SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C3(C[C@]12C)N=N3
Show InChI InChI=1S/C21H32N2O2/c1-12(24)16-6-7-17-15-5-4-13-10-14(25)8-9-19(13,2)18(15)21(22-23-21)11-20(16,17)3/h13-18,25H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,18-,19-,20+/m0/s1
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n/an/an/an/a 1.23E+3n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induce...


Eur J Med Chem 136: 334-347 (2017)

More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50164570
PNG
((3R,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-3-hydroxy-...)
Show SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
Show InChI InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/an/an/a 450n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]muscimol from human GABAA receptor alpha1beta3gamma2 expressed in HEK293 TetR cell membranes after 1 hr by liquid scintillation c...


Eur J Med Chem 136: 334-347 (2017)

More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50282235
PNG
(CHEMBL4174166)
Show SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](C[C@]12C)OC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
Show InChI InChI=1S/C28H33F4N3O4/c1-12(36)16-6-7-17-15-5-4-13-10-14(37)8-9-27(13,2)20(15)18(11-28(16,17)3)39-26(38)19-21(29)23(31)25(34-35-33)24(32)22(19)30/h13-18,20,37H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,18-,20+,27-,28+/m0/s1
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n/an/an/an/a 500n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA chlori...


Eur J Med Chem 136: 334-347 (2017)

More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50282234
PNG
(CHEMBL4163464)
Show SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C3(C[C@]12C)N=N3
Show InChI InChI=1S/C21H32N2O2/c1-12(24)16-6-7-17-15-5-4-13-10-14(25)8-9-19(13,2)18(15)21(22-23-21)11-20(16,17)3/h13-18,25H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,18-,19-,20+/m0/s1
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n/an/an/an/a 200n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA chlori...


Eur J Med Chem 136: 334-347 (2017)

More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50164570
PNG
((3R,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-3-hydroxy-...)
Show SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
Show InChI InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/an/an/a 2.20E+3n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from pregnant rats


Eur J Med Chem 136: 334-347 (2017)

More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50164570
PNG
((3R,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-3-hydroxy-...)
Show SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
Show InChI InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1
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n/an/an/an/a 500n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induce...


Eur J Med Chem 136: 334-347 (2017)

More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50282235
PNG
(CHEMBL4174166)
Show SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](C[C@]12C)OC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
Show InChI InChI=1S/C28H33F4N3O4/c1-12(36)16-6-7-17-15-5-4-13-10-14(37)8-9-27(13,2)20(15)18(11-28(16,17)3)39-26(38)19-21(29)23(31)25(34-35-33)24(32)22(19)30/h13-18,20,37H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,18-,20+,27-,28+/m0/s1
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n/an/an/an/a 70n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human GABAA receptor alpha1beta2gamma2L expressed in Xenopus laevis oocytes assessed as potentiation of GABA-induce...


Eur J Med Chem 136: 334-347 (2017)

More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50282235
PNG
(CHEMBL4174166)
Show SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@H](C[C@]12C)OC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
Show InChI InChI=1S/C28H33F4N3O4/c1-12(36)16-6-7-17-15-5-4-13-10-14(37)8-9-27(13,2)20(15)18(11-28(16,17)3)39-26(38)19-21(29)23(31)25(34-35-33)24(32)22(19)30/h13-18,20,37H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,18-,20+,27-,28+/m0/s1
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n/an/an/an/a 770n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]muscimol from human GABAA receptor alpha1beta3gamma2 expressed in HEK293 TetR cell membranes after 1 hr by liquid scintillation c...


Eur J Med Chem 136: 334-347 (2017)

More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50282234
PNG
(CHEMBL4163464)
Show SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C3(C[C@]12C)N=N3
Show InChI InChI=1S/C21H32N2O2/c1-12(24)16-6-7-17-15-5-4-13-10-14(25)8-9-19(13,2)18(15)21(22-23-21)11-20(16,17)3/h13-18,25H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,18-,19-,20+/m0/s1
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n/an/an/an/a 250n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]muscimol from human GABAA receptor alpha1beta3gamma2 expressed in HEK293 TetR cell membranes after 1 hr by liquid scintillation c...


Eur J Med Chem 136: 334-347 (2017)

More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50482884
PNG
(CHEMBL1270361)
Show SMILES CCOC(=O)c1cncn1[C@H](C)c1ccc(cc1)C1(N=N1)C(F)(F)F
Show InChI InChI=1S/C16H15F3N4O2/c1-3-25-14(24)13-8-20-9-23(13)10(2)11-4-6-12(7-5-11)15(21-22-15)16(17,18)19/h4-10H,3H2,1-2H3/t10-/m1/s1
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n/an/an/an/a 3.00E+4n/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Agonist activity at human GABA-A alpha-1-beta-2-gamma-2 receptor expressed in Xenopus laevis


J Med Chem 53: 6432-44 (2010)

More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50125936
PNG
(3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic a...)
Show SMILES C[C@H](c1ccccc1)n1cncc1C(=O)OCCC1(C)N=N1
Show InChI InChI=1S/C16H18N4O2/c1-12(13-6-4-3-5-7-13)20-11-17-10-14(20)15(21)22-9-8-16(2)18-19-16/h3-7,10-12H,8-9H2,1-2H3/t12-/m1/s1
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n/an/an/an/a 3.70E+4n/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Direct activation of Gamma-aminobutyric acid A receptor in the absence of GABA


J Med Chem 46: 1257-65 (2003)


Article DOI: 10.1021/jm020465v
BindingDB Entry DOI: 10.7270/Q24J0FVZ
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50125939
PNG
(3-((S)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic a...)
Show SMILES C[C@@H](c1ccccc1)n1cncc1C(=O)OCCC1(C)N=N1
Show InChI InChI=1S/C16H18N4O2/c1-12(13-6-4-3-5-7-13)20-11-17-10-14(20)15(21)22-9-8-16(2)18-19-16/h3-7,10-12H,8-9H2,1-2H3/t12-/m0/s1
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n/an/an/an/a 2.00E+4n/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Enhancement of currents elicited by GABA at EC5 (6-12 uM)


J Med Chem 46: 1257-65 (2003)


Article DOI: 10.1021/jm020465v
BindingDB Entry DOI: 10.7270/Q24J0FVZ
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50125935
PNG
((R)-1-(1-phenylethyl)-1H-imidazole-5-carboxylic ac...)
Show SMILES CCOC(=O)c1cncn1[C@H](C)c1ccccc1
Show InChI InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
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n/an/an/an/a 6.40E+4n/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Enhancement of currents elicited by GABA at EC5 (6-12 uM)


J Med Chem 46: 1257-65 (2003)


Article DOI: 10.1021/jm020465v
BindingDB Entry DOI: 10.7270/Q24J0FVZ
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-2/gamma-2 subunit


(Homo sapiens (Human))
BDBM50125936
PNG
(3-((R)-1-Phenyl-ethyl)-3H-imidazole-4-carboxylic a...)
Show SMILES C[C@H](c1ccccc1)n1cncc1C(=O)OCCC1(C)N=N1
Show InChI InChI=1S/C16H18N4O2/c1-12(13-6-4-3-5-7-13)20-11-17-10-14(20)15(21)22-9-8-16(2)18-19-16/h3-7,10-12H,8-9H2,1-2H3/t12-/m1/s1
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n/an/an/an/a 2.00E+3n/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Direct activation of Gamma-aminobutyric acid A receptor in the absence of GABA


J Med Chem 46: 1257-65 (2003)


Article DOI: 10.1021/jm020465v
BindingDB Entry DOI: 10.7270/Q24J0FVZ
More data for this
Ligand-Target Pair
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