Ki Summary

Reaction Details

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Target

Neuronal acetylcholine receptor subunit alpha-4/beta-2

Ligand

BDBM50419803

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_804324 (CHEMBL1954620)

IC50

5128.61±n/a nM

Citation

Henderson, BJ; Orac, CM; Maciagiewicz, I; Bergmeier, SC; McKay, DB 3D-QSAR and 3D-QSSR models of negative allosteric modulators facilitate the design of a novel selective antagonist of humana4ß2 neuronal nicotinic acetylcholine receptors. Bioorg Med Chem Lett22:1797-813 (2012) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Neuronal acetylcholine receptor subunit alpha-4/beta-2

Name:

Neuronal acetylcholine receptor subunit alpha-4/beta-2

Synonyms:

Neuronal acetylcholine receptor Alpha-4/Beta-2 | Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit | Neuronal acetylcholine receptor; alpha4/beta2 | nAChR subtypes alpha4 beta2

Type:

Protein

Mol. Mass.:

n/a

Description:

n/a

Components:

This complex has 2 components.

Component 1

Name:

Neuronal acetylcholine receptor subunit alpha-4

Synonyms:

Type:

n/a

Mol. Mass.:

69963.49

Organism:

Homo sapiens (Human)

Description:

NACHRA4

Residue:

627

Sequence:

MELGGPGAPRLLPPLLLLLGTGLLRASSHVETRAHAEERLLKKLFSGYNKWSRPVANISD
VVLVRFGLSIAQLIDVDEKNQMMTTNVWVKQEWHDYKLRWDPADYENVTSIRIPSELIWR
PDIVLYNNADGDFAVTHLTKAHLFHDGRVQWTPPAIYKSSCSIDVTFFPFDQQNCTMKFG
SWTYDKAKIDLVNMHSRVDQLDFWESGEWVIVDAVGTYNTRKYECCAEIYPDITYAFVIR
RLPLFYTINLIIPCLLISCLTVLVFYLPSECGEKITLCISVLLSLTVFLLLITEIIPSTS
LVIPLIGEYLLFTMIFVTLSIVITVFVLNVHHRSPRTHTMPTWVRRVFLDIVPRLLLMKR
PSVVKDNCRRLIESMHKMASAPRFWPEPEGEPPATSGTQSLHPPSPSFCVPLDVPAEPGP
SCKSPSDQLPPQQPLEAEKASPHPSPGPCRPPHGTQAPGLAKARSLSVQHMSSPGEAVEG
GVRCRSRSIQYCVPRDDAAPEADGQAAGALASRNTHSAELPPPDQPSPCKCTCKKEPSSV
SPSATVKTRSTKAPPPHLPLSPALTRAVEGVQYIADHLKAEDTDFSVKEDWKYVAMVIDR
IFLWMFIIVCLLGTVGLFLPPWLAGMI

Component 2

Name:

Neuronal acetylcholine receptor subunit beta-2

Synonyms:

ACHB2_HUMAN | CHRNB2 | Neuronal acetylcholine receptor protein beta-2 subunit | Nicotinic acetylcholine receptor alpha3/beta2/alpha5

Type:

Protein

Mol. Mass.:

57020.50

Organism:

Homo sapiens (Human)

Description:

P17787

Residue:

502

Sequence:

MARRCGPVALLLGFGLLRLCSGVWGTDTEERLVEHLLDPSRYNKLIRPATNGSELVTVQL
MVSLAQLISVHEREQIMTTNVWLTQEWEDYRLTWKPEEFDNMKKVRLPSKHIWLPDVVLY
NNADGMYEVSFYSNAVVSYDGSIFWLPPAIYKSACKIEVKHFPFDQQNCTMKFRSWTYDR
TEIDLVLKSEVASLDDFTPSGEWDIVALPGRRNENPDDSTYVDITYDFIIRRKPLFYTIN
LIIPCVLITSLAILVFYLPSDCGEKMTLCISVLLALTVFLLLISKIVPPTSLDVPLVGKY
LMFTMVLVTFSIVTSVCVLNVHHRSPTTHTMAPWVKVVFLEKLPALLFMQQPRHHCARQR
LRLRRRQREREGAGALFFREAPGADSCTCFVNRASVQGLAGAFGAEPAPVAGPGRSGEPC
GCGLREAVDGVRFIADHMRSEDDDQSVSEDWKYVAMVIDRLFLWIFVFVCVFGTIGMFLQ
PLFQNYTTTTFLHSDHSAPSSK

BDBM50419803

n/a

Name

BDBM50419803

Synonyms:

CHEMBL1950623

Type

Small organic molecule

Emp. Form.

C33H34N2O4

Mol. Mass.

522.6341

SMILES

Oc1cc(Cc2ccccc2)c(O)n1-c1ccccc1C(=O)OCC1=CCCN(CCCc2ccccc2)C1 |t:27,(-1.18,2.95,;.36,2.95,;.83,4.4,;2.36,4.4,;3.11,5.75,;4.65,5.78,;5.43,4.46,;6.97,4.48,;7.72,5.83,;6.92,7.15,;5.38,7.12,;2.84,2.95,;4.3,2.48,;1.61,2.05,;1.6,.52,;2.93,-.25,;2.93,-1.8,;1.6,-2.56,;.27,-1.79,;.27,-.25,;-1.06,.53,;-1.05,2.07,;-2.39,-.24,;-3.73,.54,;-5.06,-.23,;-6.39,.55,;-7.72,-.23,;-7.72,-1.77,;-6.39,-2.53,;-6.39,-4.07,;-5.06,-4.84,;-3.72,-4.07,;-2.39,-4.84,;-2.4,-6.38,;-1.07,-7.15,;.27,-6.38,;.27,-4.84,;-1.07,-4.07,;-5.06,-1.77,)|

Structure