Reaction Details Report a problem with these data
Target
GABA-A receptor; alpha-2/beta-3/gamma-2
Ligand
BDBM50418483
Substrate
n/a
Meas. Tech.
ChEMBL_751257 (CHEMBL1787625)
Ki
0.38±n/a nM
Citation
Alhambra, C; Becker, C; Blake, T; Chang, AH; Damewood, JR; Daniels, T; Dembofsky, BT; Gurley, DA; Hall, JE; Herzog, KJ; Horchler, CL; Ohnmacht, CJ; Schmiesing, RJ; Dudley, A; Ribadeneira, MD; Knappenberger, KS; Maciag, C; Stein, MM; Chopra, M; Liu, XF; Christian, EP; Arriza, JL; Chapdelaine, MJ Development and SAR of functionally selective allosteric modulators of GABAA receptors. Bioorg Med Chem 19:2927-38 (2011) [PubMed] Article
More Info.:
Target
Name:
GABA-A receptor; alpha-2/beta-3/gamma-2
Synonyms:
GABA receptor alpha-2/beta-3/gamma-2 subunit | Gamma-aminobutyric acid receptor subunit alpha-2/beta-3/gamma-2
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 2148174
Components:
This complex has 3 components.
Component 1
Name:
Gamma-aminobutyric acid receptor subunit gamma-2
Synonyms:
GABA(A) receptor subunit gamma-2 | GABRG2 | GBRG2_HUMAN
Type:
PROTEIN
Mol. Mass.:
54172.74
Organism:
Homo sapiens (Human)
Description:
EBI_217
Residue:
467
Sequence:
MSSPNIWSTGSSVYSTPVFSQKMTVWILLLLSLYPGFTSQKSDDDYEDYASNKTWVLTPKVPEGDVTVILNNLLEGYDNKLRPDIGVKPTLIHTDMYVNSIGPVNAINMEYTIDIFFAQTWYDRRLKFNSTIKVLRLNSNMVGKIWIPDTFFRNSKKADAHWITTPNRMLRIWNDGRVLYTLRLTIDAECQLQLHNFPMDEHSCPLEFSSYGYPREEIVYQWKRSSVEVGDTRSWRLYQFSFVGLRNTTEVVKTTSGDYVVMSVYFDLSRRMGYFTIQTYIPCTLIVVLSWVSFWINKDAVPARTSLGITTVLTMTTLSTIARKSLPKVSYVTAMDLFVSVCFIFVFSALVEYGTLHYFVSNRKPSKDKDKKKKNPAPTIDIRPRSATIQMNNATHLQERDEEYGYECLDGKDCASFFCCFEDCRTGAWRHGRIHIRIAKMDSYARIFFPTAFCLFNLVYWVSYLYL
Component 2
Name:
Gamma-aminobutyric acid receptor subunit beta-3
Synonyms:
GABA A receptor alpha-4/beta-3/gamma-2 | GABA receptor beta-3 subunit | GABA-A receptor | GABRB3 | GBRB3_HUMAN | agonist GABA site
Type:
PROTEIN
Mol. Mass.:
54130.51
Organism:
Homo sapiens (Human)
Description:
ChEMBL_448071
Residue:
473
Sequence:
MWGLAGGRLFGIFSAPVLVAVVCCAQSVNDPGNMSFVKETVDKLLKGYDIRLRPDFGGPPVCVGMNIDIASIDMVSEVNMDYTLTMYFQQYWRDKRLAYSGIPLNLTLDNRVADQLWVPDTYFLNDKKSFVHGVTVKNRMIRLHPDGTVLYGLRITTTAACMMDLRRYPLDEQNCTLEIESYGYTTDDIEFYWRGGDKAVTGVERIELPQFSIVEHRLVSRNVVFATGAYPRLSLSFRLKRNIGYFILQTYMPSILITILSWVSFWINYDASAARVALGITTVLTMTTINTHLRETLPKIPYVKAIDMYLMGCFVFVFLALLEYAFVNYIFFGRGPQRQKKLAEKTAKAKNDRSKSESNRVDAHGNILLTSLEVHNEMNEVSGGIGDTRNSAISFDNSGIQYRKQSMPREGHGRFLGDRSLPHKKTHLRRRSSQLKIKIPDLTDVNAIDRWSRIVFPFTFSLFNLVYWLYYVN
Component 3
Name:
Gamma-aminobutyric acid receptor subunit alpha-2
Synonyms:
GABA receptor alpha-2 subunit | GABRA2 | GBRA2_HUMAN | Gamma-aminobutyric acid receptor subunit alpha-2 (GABRA2)
Type:
Protein
Mol. Mass.:
51338.78
Organism:
Homo sapiens (Human)
Description:
P47869
Residue:
451
Sequence:
MKTKLNIYNMQFLLFVFLVWDPARLVLANIQEDEAKNNITIFTRILDRLLDGYDNRLRPGLGDSITEVFTNIYVTSFGPVSDTDMEYTIDVFFRQKWKDERLKFKGPMNILRLNNLMASKIWTPDTFFHNGKKSVAHNMTMPNKLLRIQDDGTLLYTMRLTVQAECPMHLEDFPMDAHSCPLKFGSYAYTTSEVTYIWTYNASDSVQVAPDGSRLNQYDLLGQSIGKETIKSSTGEYTVMTAHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFGVTTVLTMTTLSISARNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNYFTKRGWAWDGKSVVNDKKKEKASVMIQNNAYAVAVANYAPNLSKDPVLSTISKSATTPEPNKKPENKPAEAKKTFNSVSKIDRMSRIVFPVLFGTFNLVYWATYLNREPVLGVSP
Inhibitor
Name:
BDBM50418483
Synonyms:
CHEMBL1783284
Type:
Small organic molecule
Emp. Form.:
C19H18FN5O3
Mol. Mass.:
383.3763
SMILES:
COc1ccc(c(OC)n1)-c1c(F)ccc2c(N)c(nnc12)C(=O)NC1CC1 |(-7.37,-43.23,;-6.03,-42.46,;-6.03,-40.92,;-4.69,-40.15,;-4.69,-38.61,;-6.02,-37.85,;-7.36,-38.61,;-8.69,-37.83,;-10.03,-38.6,;-7.36,-40.15,;-6.02,-36.31,;-7.35,-35.54,;-8.69,-36.31,;-7.35,-34,;-6.02,-33.23,;-4.69,-33.99,;-3.35,-33.2,;-3.36,-31.66,;-1.99,-33.98,;-2,-35.54,;-3.34,-36.31,;-4.68,-35.54,;-.65,-33.21,;-.65,-31.67,;.68,-33.98,;2.01,-33.21,;3.55,-33.2,;2.78,-31.87,)|