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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'GABA B' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
GABA B


()
BDBM50435128
PNG
(CHEMBL2391908)
Show SMILES C[C@H](NCC(=O)CP(O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,21,23-25H,2-6,10-12H2,1H3/t13-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP54626 from human recombinant GABAB1A receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)

More data for this
Ligand-Target Pair
GABA B


()
BDBM21280
PNG
(5-(4-chloro-3-methylphenyl)-1-[(4-methylphenyl)met...)
Show SMILES Cc1ccc(Cn2nc(cc2-c2ccc(Cl)c(C)c2)C(=O)NC2[C@@]3(C)CCC(C3)C2(C)C)cc1
Show InChI InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22?,27?,29-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Sanofi Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 284: 644-50 (1998)

More data for this
Ligand-Target Pair
GABA B


()
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Neuropharmacology 35: 725-34 (1996)

More data for this
Ligand-Target Pair
GABA B


()
BDBM50035398
PNG
((S)-1-Methyl-2-(3-methyl-isoxazol-5-yl)-pyrrolidin...)
Show SMILES CN1CCC[C@H]1c1cc(C)no1
Show InChI InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 270: 310-8 (1994)

More data for this
Ligand-Target Pair
GABA B


()
BDBM50435128
PNG
(CHEMBL2391908)
Show SMILES C[C@H](NCC(=O)CP(O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,21,23-25H,2-6,10-12H2,1H3/t13-/m0/s1
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n/an/a 6.40n/an/an/an/an/an/a



Broad Institute of MIT and Harvard

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP54626 from human recombinant GABAB1A receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem Lett 23: 1834-8 (2013)

More data for this
Ligand-Target Pair
GABA B


()
BDBM50243872
PNG
((+/-)-4-Amino-1-cyclopent-1-enyl(methyl)phosphinic...)
Show SMILES CP(O)(=O)C1=CCC(N)C1
Show InChI InChI=1S/C6H12NO2P/c1-10(8,9)6-3-2-5(7)4-6/h3,5H,2,4,7H2,1H3,(H,8,9)
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n/an/an/an/a 5.10E+4n/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Agonist activity at human GABAb 1A/2 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp m...


J Med Chem 51: 3825-40 (2008)

More data for this
Ligand-Target Pair
GABA B


()
BDBM50243873
PNG
((-)-(R)-4-Amino-1-cyclopent-1-enyl(methyl)phosphin...)
Show SMILES CP(O)(=O)C1=CC[C@@H](N)C1
Show InChI InChI=1S/C6H12NO2P/c1-10(8,9)6-3-2-5(7)4-6/h3,5H,2,4,7H2,1H3,(H,8,9)/t5-/m1/s1
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n/an/an/an/a 7.19E+4n/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Agonist activity at human GABAb 1A/2 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp m...


J Med Chem 51: 3825-40 (2008)

More data for this
Ligand-Target Pair
GABA B


()
BDBM50243874
PNG
((+)-(S)-4-Amino-1-cyclopent-1-enyl(methyl)phosphin...)
Show SMILES CP(O)(=O)C1=CC[C@H](N)C1
Show InChI InChI=1S/C6H12NO2P/c1-10(8,9)6-3-2-5(7)4-6/h3,5H,2,4,7H2,1H3,(H,8,9)/t5-/m0/s1
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PubMed
n/an/an/an/a 5.22E+4n/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Agonist activity at human GABAb 1A/2 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp m...


J Med Chem 51: 3825-40 (2008)

More data for this
Ligand-Target Pair
GABA B


()
BDBM24183
PNG
(4-amino-n-[2,3-3H]butyric acid | 4-aminobutanoic a...)
Show SMILES NCCCC(O)=O
Show InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
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n/an/an/an/a 1.70E+3n/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Agonist activity at human GABAb 1A/2 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp m...


J Med Chem 51: 3825-40 (2008)

More data for this
Ligand-Target Pair
GABA B


()
BDBM50211642
PNG
(CHEMBL397209 | Methyl(1,2,3,6-tetrahydropyridinium...)
Show SMILES CP(O)(=O)C1=CCNCC1
Show InChI InChI=1S/C6H12NO2P/c1-10(8,9)6-2-4-7-5-3-6/h2,7H,3-5H2,1H3,(H,8,9)
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n/an/an/an/a 5.00E+5n/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Agonist activity at human GABAb 1A/2 receptor expressed in Xenopus oocytes assessed as whole cell current production by two electrode voltage clamp m...


J Med Chem 51: 3825-40 (2008)

More data for this
Ligand-Target Pair