Reaction Details |
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Target | GABA-A receptor; alpha-2/beta-3/gamma-2 |
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Ligand | BDBM50418473 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_751257 (CHEMBL1787625) |
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Ki | 1.62±n/a nM |
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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 Chem19:2927-38 (2011) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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GABA-A receptor; alpha-2/beta-3/gamma-2 |
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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: | MSSPNIWSTGSSVYSTPVFSQKMTVWILLLLSLYPGFTSQKSDDDYEDYASNKTWVLTPK
VPEGDVTVILNNLLEGYDNKLRPDIGVKPTLIHTDMYVNSIGPVNAINMEYTIDIFFAQT
WYDRRLKFNSTIKVLRLNSNMVGKIWIPDTFFRNSKKADAHWITTPNRMLRIWNDGRVLY
TLRLTIDAECQLQLHNFPMDEHSCPLEFSSYGYPREEIVYQWKRSSVEVGDTRSWRLYQF
SFVGLRNTTEVVKTTSGDYVVMSVYFDLSRRMGYFTIQTYIPCTLIVVLSWVSFWINKDA
VPARTSLGITTVLTMTTLSTIARKSLPKVSYVTAMDLFVSVCFIFVFSALVEYGTLHYFV
SNRKPSKDKDKKKKNPAPTIDIRPRSATIQMNNATHLQERDEEYGYECLDGKDCASFFCC
FEDCRTGAWRHGRIHIRIAKMDSYARIFFPTAFCLFNLVYWVSYLYL
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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: | MWGLAGGRLFGIFSAPVLVAVVCCAQSVNDPGNMSFVKETVDKLLKGYDIRLRPDFGGPP
VCVGMNIDIASIDMVSEVNMDYTLTMYFQQYWRDKRLAYSGIPLNLTLDNRVADQLWVPD
TYFLNDKKSFVHGVTVKNRMIRLHPDGTVLYGLRITTTAACMMDLRRYPLDEQNCTLEIE
SYGYTTDDIEFYWRGGDKAVTGVERIELPQFSIVEHRLVSRNVVFATGAYPRLSLSFRLK
RNIGYFILQTYMPSILITILSWVSFWINYDASAARVALGITTVLTMTTINTHLRETLPKI
PYVKAIDMYLMGCFVFVFLALLEYAFVNYIFFGRGPQRQKKLAEKTAKAKNDRSKSESNR
VDAHGNILLTSLEVHNEMNEVSGGIGDTRNSAISFDNSGIQYRKQSMPREGHGRFLGDRS
LPHKKTHLRRRSSQLKIKIPDLTDVNAIDRWSRIVFPFTFSLFNLVYWLYYVN
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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: | MKTKLNIYNMQFLLFVFLVWDPARLVLANIQEDEAKNNITIFTRILDRLLDGYDNRLRPG
LGDSITEVFTNIYVTSFGPVSDTDMEYTIDVFFRQKWKDERLKFKGPMNILRLNNLMASK
IWTPDTFFHNGKKSVAHNMTMPNKLLRIQDDGTLLYTMRLTVQAECPMHLEDFPMDAHSC
PLKFGSYAYTTSEVTYIWTYNASDSVQVAPDGSRLNQYDLLGQSIGKETIKSSTGEYTVM
TAHFHLKRKIGYFVIQTYLPCIMTVILSQVSFWLNRESVPARTVFGVTTVLTMTTLSISA
RNSLPKVAYATAMDWFIAVCYAFVFSALIEFATVNYFTKRGWAWDGKSVVNDKKKEKASV
MIQNNAYAVAVANYAPNLSKDPVLSTISKSATTPEPNKKPENKPAEAKKTFNSVSKIDRM
SRIVFPVLFGTFNLVYWATYLNREPVLGVSP
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BDBM50418473 |
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n/a |
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Name | BDBM50418473 |
Synonyms: | CHEMBL1783272 |
Type | Small organic molecule |
Emp. Form. | C20H21FN4O3 |
Mol. Mass. | 384.4041 |
SMILES | CCCNC(=O)c1nnc2c(c(F)ccc2c1N)-c1cc(OC)ccc1OC |(5.04,-12.13,;3.71,-12.9,;2.38,-12.14,;1.05,-12.91,;-.29,-12.14,;-.29,-10.6,;-1.62,-12.92,;-1.62,-14.48,;-2.97,-15.26,;-4.31,-14.49,;-5.65,-15.26,;-6.98,-14.49,;-8.32,-15.26,;-6.98,-12.94,;-5.65,-12.17,;-4.32,-12.94,;-2.98,-12.15,;-2.99,-10.61,;-5.65,-16.8,;-4.32,-17.56,;-4.32,-19.09,;-2.98,-19.86,;-2.98,-21.4,;-5.66,-19.87,;-6.99,-19.09,;-6.99,-17.55,;-8.32,-16.78,;-9.65,-17.54,)| |
Structure |
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