Ki Summary

Reaction Details

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Target

Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-3

Ligand

BDBM50445322

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_1285295 (CHEMBL3107446)

IC50

28±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/alpha-6/beta-3

Name:

Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-3

Synonyms:

Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3

Type:

n/a

Mol. Mass.:

n/a

Description:

ASSAY_ID of ChEMBL is 1285295

Components:

This complex has 4 components.

Component 1

Name:

Neuronal acetylcholine receptor subunit alpha-6

Synonyms:

Type:

PROTEIN

Mol. Mass.:

56943.53

Organism:

Rattus norvegicus

Description:

ChEMBL_1454451

Residue:

493

Sequence:

MLNGWGRGDLRSGLCLWICGFLAFFKGSRGCVSEEQLFHTLFAHYNRFIRPVENVSDPVT
VHFELAITQLANVDEVNQIMETNLWLRHVWKDYRLCWDPTEYDGIETLRVPADNIWKPDI
VLYNNAVGDFQVEGKTKALLKYDGVITWTPPAIFKSSCPMDITFFPFDHQNCSLKFGSWT
YDKAEIDLLIIGSKVDMNDFWENSEWEIVDASGYKHDIKYNCCEEIYTDITYSFYIRRLP
MFYTINLIIPCLFISFLTVLVFYLPSDCGEKVTLCISVLLSLTVFLLVITETIPSTSLVI
PLVGEYLLFTMIFVTLSIVVTVFVLNIHYRTPATHTMPKWVKTMFLQVFPSILMMRRPLD
KTKEMDGVKDPKTHTKRPAKVKFTHRKEPKLLKECRHCHKSSEIAPGKRLSQQPAQWVTE
NSEHPPDVEDVIDSVQFIAENMKSHNETKEVEDDWKYMAMVVDRVFLWVFIIVCVFGTVG
LFLQPLLGNTGAS

Component 2

Name:

Neuronal acetylcholine receptor subunit alpha-3

Synonyms:

ACHA3_RAT | Acra3 | Chrna3

Type:

Enzyme

Mol. Mass.:

56995.52

Organism:

Rattus norvegicus (Rat)

Description:

P04757

Residue:

499

Sequence:

MGVVLLPPPLSMLMLVLMLLPAASASEAEHRLFQYLFEDYNEIIRPVANVSHPVIIQFEV
SMSQLVKVDEVNQIMETNLWLKQIWNDYKLKWKPSDYQGVEFMRVPAEKIWKPDIVLYNN
ADGDFQVDDKTKALLKYTGEVTWIPPAIFKSSCKIDVTYFPFDYQNCTMKFGSWSYDKAK
IDLVLIGSSMNLKDYWESGEWAIIKAPGYKHEIKYNCCEEIYQDITYSLYIRRLPLFYTI
NLIIPCLLISFLTVLVFYLPSDCGEKVTLCISVLLSLTVFLLVITETIPSTSLVIPLIGE
YLLFTMIFVTLSIVITVFVLNVHYRTPTTHTMPTWVKAVFLNLLPRVMFMTRPTSGEGDT
PKTRTFYGAELSNLNCFSRADSKSCKEGYPCQDGTCGYCHHRRVKISNFSANLTRSSSSE
SVNAVLSLSALSPEIKEAIQSVKYIAENMKAQNVAKEIQDDWKYVAMVIDRIFLWVFILV
CILGTAGLFLQPLMARDDT

Component 3

Name:

Neuronal acetylcholine receptor subunit beta-3

Synonyms:

ACHB3_RAT | Acrb3 | Chrnb3 | Neuronal acetylcholine receptor protein beta-3 subunit

Type:

PROTEIN

Mol. Mass.:

53270.05

Organism:

Rattus norvegicus

Description:

EBI_10644

Residue:

464

Sequence:

MTGFLRVFLVLSATLSGSWVTLTATAGLSSVAEHEDALLRHLFQGYQKWVRPVLNSSDII
KVYFGLKISQLVDVDEKNQLMTTNVWLKQEWTDQKLRWNPEEYGGINSIKVPSESLWLPD
IVLFENADGRFEGSLMTKAIVKSSGTVSWTPPASYKSSCTMDVTFFPFDRQNCSMKFGSW
TYDGTMVDLILINENVDRKDFFDNGEWEILNAKGMKGNRREGFYSYPFVTYSFVLRRLPL
FYTLFLIIPCLGLSFLTVLVFYLPSDEGEKLSLSTSVLVSLTVFLLVIEEIIPSSSKVIP
LIGEYLLFIMIFVTLSIIVTVFVINVHHRSSSTYHPMAPWVKRLFLQRLPRWLCMKDPMD
RFSFPDGKESDTAVRGKVSGKRKQTPASDGERVLVAFLEKASESIRYISRHVKKEHFISQ
VVQDWKFVAQVLDRIFLWLFLIASVLGSILIFIPALKMWIHRFH

Component 4

Name:

Neuronal acetylcholine receptor subunit beta-3

Synonyms:

ACHB3_RAT | Acrb3 | Chrnb3 | Neuronal acetylcholine receptor protein beta-3 subunit

Type:

PROTEIN

Mol. Mass.:

53270.05

Organism:

Rattus norvegicus

Description:

EBI_10644

Residue:

464

Sequence:

MTGFLRVFLVLSATLSGSWVTLTATAGLSSVAEHEDALLRHLFQGYQKWVRPVLNSSDII
KVYFGLKISQLVDVDEKNQLMTTNVWLKQEWTDQKLRWNPEEYGGINSIKVPSESLWLPD
IVLFENADGRFEGSLMTKAIVKSSGTVSWTPPASYKSSCTMDVTFFPFDRQNCSMKFGSW
TYDGTMVDLILINENVDRKDFFDNGEWEILNAKGMKGNRREGFYSYPFVTYSFVLRRLPL
FYTLFLIIPCLGLSFLTVLVFYLPSDEGEKLSLSTSVLVSLTVFLLVIEEIIPSSSKVIP
LIGEYLLFIMIFVTLSIIVTVFVINVHHRSSSTYHPMAPWVKRLFLQRLPRWLCMKDPMD
RFSFPDGKESDTAVRGKVSGKRKQTPASDGERVLVAFLEKASESIRYISRHVKKEHFISQ
VVQDWKFVAQVLDRIFLWLFLIASVLGSILIFIPALKMWIHRFH

BDBM50445322

n/a

Name

BDBM50445322

Synonyms:

CHEMBL3104235

Type

Small organic molecule

Emp. Form.

C68H106N24O22S4

Mol. Mass.

1739.977

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](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)N1CCC[C@H]1C(=O)N2 |r,wU:90.93,107.110,114.118,50.52,33.35,23.24,16.20,4.3,wD:66.68,75.76,96.99,61.122,42.44,8.8,80.86,(43.13,-37.82,;41.96,-36.81,;40.51,-37.32,;42.25,-35.3,;41.09,-34.29,;41.4,-32.79,;42.84,-32.28,;44,-33.29,;43.14,-30.77,;41.97,-29.77,;40.52,-30.26,;40.23,-31.77,;39.37,-29.26,;44.59,-30.27,;44.88,-28.76,;43.73,-27.76,;46.34,-28.27,;47.45,-29.35,;48.78,-28.34,;48.23,-26.75,;46.55,-26.78,;45.54,-25.63,;44.02,-25.93,;46.03,-24.17,;47.53,-23.86,;48.03,-22.4,;47.14,-21.16,;48.05,-19.92,;49.5,-20.41,;49.49,-21.95,;45.01,-23.02,;43.5,-23.32,;43.01,-24.78,;42.48,-22.16,;42.98,-20.71,;44.48,-20.41,;44.97,-18.95,;46.48,-18.65,;46.97,-17.19,;40.97,-22.47,;39.96,-21.31,;40.45,-19.85,;38.45,-21.63,;37.96,-23.09,;38.97,-24.23,;40.48,-23.93,;38.48,-25.69,;37.43,-20.47,;35.92,-20.76,;35.43,-22.22,;34.91,-19.61,;35.4,-18.17,;36.91,-17.86,;37.4,-16.4,;38.91,-16.1,;39.4,-14.63,;38.38,-13.48,;40.91,-14.33,;33.41,-19.92,;32.38,-18.77,;32.87,-17.31,;30.87,-19.08,;30.38,-20.54,;31.42,-23.87,;18.16,-31.35,;16.18,-29.7,;14.64,-29.73,;13.88,-31.06,;12.34,-31.07,;11.56,-29.74,;11.58,-32.41,;10.03,-32.42,;13.9,-28.36,;12.36,-28.33,;14.66,-27.04,;16.21,-27.04,;17,-28.38,;18.52,-28.38,;35.27,-36.29,;36.73,-35.8,;37.89,-36.8,;39.35,-36.3,;39.64,-34.79,;38.48,-33.79,;37.6,-38.31,;36.14,-38.82,;38.76,-39.32,;16.99,-25.72,;16.21,-24.4,;18.53,-25.72,;19.3,-24.4,;18.53,-23.08,;19.3,-21.74,;20.85,-24.4,;21.62,-25.74,;21.61,-23.08,;23.16,-23.08,;23.93,-24.42,;25.46,-24.42,;26.23,-25.77,;26.22,-23.1,;23.92,-21.75,;25.48,-21.75,;23.16,-20.43,;21.53,-20.11,;21.31,-18.46,;22.81,-17.74,;23.68,-19.02,;25.21,-18.82,;26.07,-20.1,;25.88,-17.45,;25.21,-15.91,;26.46,-14.79,;27.91,-15.63,;27.33,-17.07,;28.36,-18.23,;27.86,-19.68,;29.86,-17.92,)|

Structure