Reaction Details Report a problem with these data
Target
GABA-A receptor; alpha-2/beta-3/gamma-2
Ligand
BDBM50418486
Substrate
n/a
Meas. Tech.
ChEMBL_751257 (CHEMBL1787625)
Ki
1±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:
BDBM50418486
Synonyms:
CHEMBL1783276
Type:
Small organic molecule
Emp. Form.:
C23H22FN3O3
Mol. Mass.:
407.4375
SMILES:
COc1ccc(OC)c(c1)-c1c(F)ccc2c(N)c3c(cn(C4CCC4)c3=O)[nH]c12 |(-3.15,-48.69,;-3.15,-47.15,;-4.49,-46.38,;-5.83,-47.16,;-7.16,-46.39,;-7.16,-44.85,;-8.49,-44.07,;-9.83,-44.83,;-5.82,-44.09,;-4.49,-44.85,;-5.82,-42.55,;-7.15,-41.78,;-8.49,-42.55,;-7.15,-40.23,;-5.82,-39.46,;-4.49,-40.23,;-3.15,-39.44,;-3.16,-37.9,;-1.79,-40.22,;-1.8,-41.78,;-.31,-42.27,;.61,-41.01,;2.15,-41.02,;3.23,-42.12,;4.32,-41.04,;3.24,-39.94,;-.3,-39.74,;.19,-38.28,;-3.14,-42.55,;-4.48,-41.78,)|