Ki Summary

Reaction Details

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Target

Neuronal acetylcholine receptor subunit alpha-3/beta-2

Ligand

BDBM50445329

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_1285301 (CHEMBL3107452)

IC50

41±n/a nM

Citation

Luo, S; Zhangsun, D; Zhu, X; Wu, Y; Hu, Y; Christensen, S; Harvey, PJ; Akcan, M; Craik, DJ; McIntosh, JM Characterization of a novela-conotoxin TxID from Conus textile that potently blocks rata3�4 nicotinic acetylcholine receptors. J Med Chem56:9655-63 (2014) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Neuronal acetylcholine receptor subunit alpha-3/beta-2

Name:

Neuronal acetylcholine receptor subunit alpha-3/beta-2

Synonyms:

Neuronal acetylcholine receptor protein alpha-3/beta-2 subunit | Neuronal acetylcholine receptor protein beta-2 subunit/subunit alpha-3 | Neuronal acetylcholine receptor; alpha3/beta2

Type:

n/a

Mol. Mass.:

n/a

Description:

ASSAY_ID of EBI is 143246

Components:

This complex has 2 components.

Component 1

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

Component 2

Name:

Neuronal acetylcholine receptor subunit alpha-3

Synonyms:

ACHA3_HUMAN | CHRNA3 | Cholinergic, Nicotinic Alpha3Beta2 | Cholinergic, Nicotinic Alpha3Beta4 | Cholinergic, Nicotinic Alpha3Beta4x | Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 | NACHRA3 | Neuronal acetylcholine receptor protein alpha-3 subunit | Neuronal acetylcholine receptor subunit alpha-3 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 | nicotinic central

Type:

Enzyme Catalytic Domain

Mol. Mass.:

57479.03

Organism:

Homo sapiens (Human)

Description:

Cholinergic, Nicotinic Alpha3Beta2 0 HUMAN::P32297

Residue:

505

Sequence:

MGSGPLSLPLALSPPRLLLLLLLSLLPVARASEAEHRLFERLFEDYNEIIRPVANVSDPV
IIHFEVSMSQLVKVDEVNQIMETNLWLKQIWNDYKLKWNPSDYGGAEFMRVPAQKIWKPD
IVLYNNAVGDFQVDDKTKALLKYTGEVTWIPPAIFKSSCKIDVTYFPFDYQNCTMKFGSW
SYDKAKIDLVLIGSSMNLKDYWESGEWAIIKAPGYKHDIKYNCCEEIYPDITYSLYIRRL
PLFYTINLIIPCLLISFLTVLVFYLPSDCGEKVTLCISVLLSLTVFLLVITETIPSTSLV
IPLIGEYLLFTMIFVTLSIVITVFVLNVHYRTPTTHTMPSWVKTVFLNLLPRVMFMTRPT
SNEGNAQKPRPLYGAELSNLNCFSRAESKGCKEGYPCQDGMCGYCHHRRIKISNFSANLT
RSSSSESVDAVLSLSALSPEIKEAIQSVKYIAENMKAQNEAKEIQDDWKYVAMVIDRIFL
WVFTLVCILGTAGLFLQPLMAREDA

BDBM50445329

n/a

Name

BDBM50445329

Synonyms:

CHEMBL3104242

Type

Small organic molecule

Emp. Form.

C52H78N20O15S4

Mol. Mass.

1351.561

SMILES

C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2 |r,wU:65.68,80.84,1.0,39.39,28.28,wD:10.10,19.18,59.62,76.79,5.94,24.55,(35.13,-22.24,;33.59,-22.21,;32.85,-20.87,;33.65,-19.55,;35.17,-19.58,;32.9,-18.21,;31.36,-18.18,;30.57,-19.5,;15.44,-12.7,;16.79,-10.97,;16.78,-9.44,;15.44,-8.69,;14.12,-9.46,;14.14,-11,;12.78,-8.7,;11.45,-9.48,;18.11,-8.65,;18.1,-7.11,;19.45,-9.41,;19.5,-10.96,;18.18,-11.74,;18.2,-13.29,;23.43,-23.77,;24.75,-24.55,;24.72,-26.1,;26.05,-26.89,;27.39,-26.14,;27.41,-24.59,;28.72,-26.93,;28.7,-28.46,;27.35,-29.21,;27.33,-30.75,;25.99,-31.5,;25.97,-33.04,;27.29,-33.82,;24.63,-33.8,;30.06,-26.18,;31.38,-26.96,;31.36,-28.5,;32.74,-26.19,;33.8,-27.31,;35.29,-26.94,;35.88,-25.53,;37.41,-25.64,;37.78,-27.14,;39.13,-27.86,;39.17,-29.39,;37.86,-30.21,;36.52,-29.47,;36.48,-27.94,;33.54,-24.89,;32.8,-23.55,;31.25,-23.52,;23.39,-26.85,;22.06,-26.06,;23.36,-28.38,;20.95,-11.55,;21.14,-13.08,;22.18,-10.62,;23.6,-11.21,;23.79,-12.74,;25.21,-13.33,;24.82,-10.28,;24.63,-8.75,;26.24,-10.88,;27.46,-9.94,;27.27,-8.41,;28.48,-7.48,;28.29,-5.95,;29.91,-8.07,;28.89,-10.53,;30.11,-9.6,;29.08,-12.06,;27.95,-13.3,;28.78,-14.76,;30.42,-14.43,;30.34,-12.88,;31.67,-12.12,;31.67,-10.57,;32.99,-12.88,;33.75,-14.22,;35.28,-14.25,;36.03,-15.61,;37.56,-15.63,;38.31,-16.97,;39.85,-17,;40.63,-15.69,;40.6,-18.35,;32.95,-15.55,;31.41,-15.52,;33.69,-16.89,)|

Structure