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PDB code 4MS4

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 16 hits Enzyme Inhibition Constant Data   
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
gamma-Aminobutyric Acid Type B Receptor

  (411/425 = 97%)
(Rattus norvegicus (rat))
BDBM24182
PNG
(4-amino-3-(4-chlorophenyl)butanoic acid | Baclofen...)
Show SMILES NCC(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
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220 -37.6n/an/a 750n/an/a7.422



AstraZeneca



Assay Description
Inhibition of [3H]GABA binding at GABAB receptor sites in rat brain synaptic membranes by test compounds was measured using a filtration binding assa...


J Med Chem 51: 4315-20 (2008)


Article DOI: 10.1021/jm701425k
BindingDB Entry DOI: 10.7270/Q2M32T2T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (412/412 = 100%)
(Homo sapiens (Human))
BDBM24182
PNG
(4-amino-3-(4-chlorophenyl)butanoic acid | Baclofen...)
Show SMILES NCC(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
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6.00E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP54626 from GABA-B receptor (unknown origin) by radioligand binding assay


J Med Chem 58: 6336-47 (2015)


Article DOI: 10.1021/jm5018913
BindingDB Entry DOI: 10.7270/Q2T155F6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (412/412 = 100%)
(Homo sapiens (Human))
BDBM50032964
PNG
((R)-4-Amino-3-(4-chloro-phenyl)-butyric acid | 4-A...)
Show SMILES NC[C@H](CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



CIBA-GEIGY AG

Curated by ChEMBL


Assay Description
Inhibition of [3H]-baclofen binding to Gamma-aminobutyric acid type B receptor of cat cerebellum


J Med Chem 38: 3297-312 (1995)


Article DOI: 10.1021/jm00017a015
BindingDB Entry DOI: 10.7270/Q2N58KDP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (411/425 = 97%)
(Rattus norvegicus (Rat))
BDBM24182
PNG
(4-amino-3-(4-chlorophenyl)butanoic acid | Baclofen...)
Show SMILES NCC(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro displacement of [3H]-GABA from Gamma-aminobutyric acid type B receptor sites in rat brain membranes


Bioorg Med Chem Lett 3: 515-518 (1993)


Article DOI: 10.1016/S0960-894X(01)81218-X
BindingDB Entry DOI: 10.7270/Q2BR8S4N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (411/425 = 97%)
(Rattus norvegicus (Rat))
BDBM50032964
PNG
((R)-4-Amino-3-(4-chloro-phenyl)-butyric acid | 4-A...)
Show SMILES NC[C@H](CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



CIBA-GEIGY AG

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CGP-27,492 binding to Gamma-aminobutyric acid type B receptor of rat cortex


J Med Chem 38: 3297-312 (1995)


Article DOI: 10.1021/jm00017a015
BindingDB Entry DOI: 10.7270/Q2N58KDP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (412/412 = 100%)
(Homo sapiens (Human))
BDBM24182
PNG
(4-amino-3-(4-chlorophenyl)butanoic acid | Baclofen...)
Show SMILES NCC(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
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n/an/a 35n/an/an/an/an/an/a



CIBA-GEIGY AG

Curated by ChEMBL


Assay Description
Inhibition of [3H]-baclofen binding to Gamma-aminobutyric acid type B receptor of cat cerebellum


J Med Chem 38: 3297-312 (1995)


Article DOI: 10.1021/jm00017a015
BindingDB Entry DOI: 10.7270/Q2N58KDP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (411/425 = 97%)
(Rattus norvegicus (Rat))
BDBM24182
PNG
(4-amino-3-(4-chlorophenyl)butanoic acid | Baclofen...)
Show SMILES NCC(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
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n/an/a 60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]-baclofen from Gamma-aminobutyric acid type B receptor in rat brain membranes


J Med Chem 28: 1440-6 (1985)


Article DOI: 10.1021/jm00148a012
BindingDB Entry DOI: 10.7270/Q2TD9WC9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (411/425 = 97%)
(Rattus norvegicus (Rat))
BDBM24182
PNG
(4-amino-3-(4-chlorophenyl)butanoic acid | Baclofen...)
Show SMILES NCC(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
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n/an/a 107n/an/an/an/an/an/a



CIBA-GEIGY AG

Curated by ChEMBL


Assay Description
Inhibition of [3H]-CGP-27,492 binding to Gamma-aminobutyric acid type B receptor of rat cortex


J Med Chem 38: 3297-312 (1995)


Article DOI: 10.1021/jm00017a015
BindingDB Entry DOI: 10.7270/Q2N58KDP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (411/425 = 97%)
(Rattus norvegicus (Rat))
BDBM50032964
PNG
((R)-4-Amino-3-(4-chloro-phenyl)-butyric acid | 4-A...)
Show SMILES NC[C@H](CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



The Royal Danish School of Pharmacy

Curated by ChEMBL


Assay Description
Displacement of [3H]-GABA from Gamma-aminobutyric acid type B receptor


J Med Chem 42: 2053-9 (1999)


Article DOI: 10.1021/jm990076+
BindingDB Entry DOI: 10.7270/Q2WW7GV9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (411/425 = 97%)
(Rattus norvegicus (Rat))
BDBM24182
PNG
(4-amino-3-(4-chlorophenyl)butanoic acid | Baclofen...)
Show SMILES NCC(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
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n/an/a 180n/an/an/an/an/an/a



Laboratoire de Pharmacie Chimique, Facult� de Pharmacie, Lille, France.

Curated by ChEMBL


Assay Description
Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.


J Med Chem 34: 2557-60 (1991)


Article DOI: 10.1021/jm00112a033
BindingDB Entry DOI: 10.7270/Q2GQ6ZC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (411/425 = 97%)
(Rattus norvegicus (Rat))
BDBM24182
PNG
(4-amino-3-(4-chlorophenyl)butanoic acid | Baclofen...)
Show SMILES NCC(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptosomes after 30 minutes


Bioorg Med Chem Lett 6: 1709-1714 (1996)


Article DOI: 10.1016/0960-894X(96)00307-1
BindingDB Entry DOI: 10.7270/Q22J6CCH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (411/425 = 97%)
(Rattus norvegicus (Rat))
BDBM24182
PNG
(4-amino-3-(4-chlorophenyl)butanoic acid | Baclofen...)
Show SMILES NCC(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat brain membranes


J Med Chem 30: 743-6 (1987)


Article DOI: 10.1021/jm00387a031
BindingDB Entry DOI: 10.7270/Q22V2GPC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (411/425 = 97%)
(Rattus norvegicus (Rat))
BDBM24182
PNG
(4-amino-3-(4-chlorophenyl)butanoic acid | Baclofen...)
Show SMILES NCC(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
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n/an/a 330n/an/an/an/an/an/a



Laboratoire de Pharmacie Chimique, Facult� de Pharmacie, Lille, France.

Curated by ChEMBL


Assay Description
Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B receptor.


J Med Chem 34: 2557-60 (1991)


Article DOI: 10.1021/jm00112a033
BindingDB Entry DOI: 10.7270/Q2GQ6ZC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (411/425 = 97%)
(Rattus norvegicus (Rat))
BDBM24182
PNG
(4-amino-3-(4-chlorophenyl)butanoic acid | Baclofen...)
Show SMILES NCC(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
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n/an/a 420n/an/an/an/an/an/a



Centre de Neurochimie du CNRS

Curated by ChEMBL


Assay Description
Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor


J Med Chem 34: 1307-13 (1991)


Article DOI: 10.1021/jm00108a011
BindingDB Entry DOI: 10.7270/Q27D2VRW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (412/412 = 100%)
(Homo sapiens (Human))
BDBM24182
PNG
(4-amino-3-(4-chlorophenyl)butanoic acid | Baclofen...)
Show SMILES NCC(CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
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n/an/an/an/a 1.70E+3n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hr...


J Med Chem 56: 2456-65 (2013)


Article DOI: 10.1021/jm301805e
BindingDB Entry DOI: 10.7270/Q25T3MTS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA-B receptor 1/2

  (412/412 = 100%)
(Homo sapiens (Human))
BDBM50032964
PNG
((R)-4-Amino-3-(4-chloro-phenyl)-butyric acid | 4-A...)
Show SMILES NC[C@H](CC(O)=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hr...


J Med Chem 56: 2456-65 (2013)


Article DOI: 10.1021/jm301805e
BindingDB Entry DOI: 10.7270/Q25T3MTS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output