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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'GABA receptor alpha-1/beta-3/gamma-2 subunit' and Ligand = 'BDBM50179855'   
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
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50179855
PNG
(6,2'-Difluoro-5'-[3-(1-hydroxy-1-methyl-ethyl)-imi...)
Show SMILES CC(C)(O)c1cnn2c(cnc2n1)-c1ccc(F)c(c1)-c1c(F)cccc1C#N |(-7.31,-29.47,;-5.97,-30.24,;-6.74,-31.58,;-5.2,-28.9,;-4.62,-31.01,;-4.63,-32.55,;-3.28,-33.32,;-1.96,-32.55,;-.49,-33.02,;.41,-31.78,;-.49,-30.53,;-1.96,-31.01,;-3.29,-30.24,;-.09,-34.51,;-1.17,-35.61,;-.77,-37.08,;.72,-37.47,;1.15,-38.97,;1.81,-36.39,;1.39,-34.9,;3.3,-36.77,;3.7,-38.25,;2.62,-39.34,;5.19,-38.63,;6.27,-37.54,;5.85,-36.06,;4.38,-35.67,;3.98,-34.17,;3.58,-32.67,)|
Show InChI InChI=1S/C21H15F2N5O/c1-21(2,29)18-11-26-28-17(10-25-20(28)27-18)12-6-7-15(22)14(8-12)19-13(9-24)4-3-5-16(19)23/h3-8,10-11,29H,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.600n/an/an/an/an/an/an/an/a



Merck, Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro15-1788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2


Bioorg Med Chem Lett 16: 1582-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.027
BindingDB Entry DOI: 10.7270/Q25B022B
More data for this
Ligand-Target Pair
GABA receptor alpha-1/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50179855
PNG
(6,2'-Difluoro-5'-[3-(1-hydroxy-1-methyl-ethyl)-imi...)
Show SMILES CC(C)(O)c1cnn2c(cnc2n1)-c1ccc(F)c(c1)-c1c(F)cccc1C#N |(-7.31,-29.47,;-5.97,-30.24,;-6.74,-31.58,;-5.2,-28.9,;-4.62,-31.01,;-4.63,-32.55,;-3.28,-33.32,;-1.96,-32.55,;-.49,-33.02,;.41,-31.78,;-.49,-30.53,;-1.96,-31.01,;-3.29,-30.24,;-.09,-34.51,;-1.17,-35.61,;-.77,-37.08,;.72,-37.47,;1.15,-38.97,;1.81,-36.39,;1.39,-34.9,;3.3,-36.77,;3.7,-38.25,;2.62,-39.34,;5.19,-38.63,;6.27,-37.54,;5.85,-36.06,;4.38,-35.67,;3.98,-34.17,;3.58,-32.67,)|
Show InChI InChI=1S/C21H15F2N5O/c1-21(2,29)18-11-26-28-17(10-25-20(28)27-18)12-6-7-15(22)14(8-12)19-13(9-24)4-3-5-16(19)23/h3-8,10-11,29H,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.730n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha1 receptor plus beta3gamma2 expressed in L(tk-) cells


J Med Chem 49: 1235-8 (2006)


Article DOI: 10.1021/jm051200u
BindingDB Entry DOI: 10.7270/Q2H41R04
More data for this
Ligand-Target Pair