Reaction Details |
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Target | Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-4 |
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Ligand | BDBM50581248 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_2150178 (CHEMBL5034640) |
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IC50 | >10000±n/a nM |
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Citation | Zheng, N; Christensen, SB; Dowell, C; Purushottam, L; Skalicky, JJ; McIntosh, JM; Chou, DH Discovery of Methylene Thioacetal-Incorporated ?-RgIA Analogues as Potent and Stable Antagonists of the Human ?9?10 Nicotinic Acetylcholine Receptor for the Treatment of Neuropathic Pain. J Med Chem64:9513-9524 (2021) [PubMed] Article |
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More Info.: | Get all data from this article, Assay Method |
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Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-4 |
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Name: | Neuronal acetylcholine receptor subunit alpha-3/alpha-6/beta-4 |
Synonyms: | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 |
Type: | n/a |
Mol. Mass.: | n/a |
Description: | ASSAY_ID of ChEMBL is 2103199 |
Components: | This complex has 3 components. |
Component 1 |
Name: | Neuronal acetylcholine receptor subunit beta-4 |
Synonyms: | ACHB4_HUMAN | CHRNB4 | Cholinergic, Nicotinic Alpha6Beta3Beta4Alpha5 | Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 | Nicotinic acetylcholine receptor alpha6/alpha3/beta4 |
Type: | Enzyme Catalytic Domain |
Mol. Mass.: | 56388.51 |
Organism: | Homo sapiens (Human) |
Description: | Cholinergic, Nicotinic Alpha6Beta3Beta4Alpha5 0 HUMAN::P30926 |
Residue: | 498 |
Sequence: | MRRAPSLVLFFLVALCGRGNCRVANAEEKLMDDLLNKTRYNNLIRPATSSSQLISIKLQL
SLAQLISVNEREQIMTTNVWLKQEWTDYRLTWNSSRYEGVNILRIPAKRIWLPDIVLYNN
ADGTYEVSVYTNLIVRSNGSVLWLPPAIYKSACKIEVKYFPFDQQNCTLKFRSWTYDHTE
IDMVLMTPTASMDDFTPSGEWDIVALPGRRTVNPQDPSYVDVTYDFIIKRKPLFYTINLI
IPCVLTTLLAILVFYLPSDCGEKMTLCISVLLALTFFLLLISKIVPPTSLDVPLIGKYLM
FTMVLVTFSIVTSVCVLNVHHRSPSTHTMAPWVKRCFLHKLPTFLFMKRPGPDSSPARAF
PPSKSCVTKPEATATSTSPSNFYGNSMYFVNPASAASKSPAGSTPVAIPRDFWLRSSGRF
RQDVQEALEGVSFIAQHMKNDDEDQSVVEDWKYVAMVVDRLFLWVFMFVCVLGTVGLFLP
PLFQTHAASEGPYAAQRD
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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
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Component 3 |
Name: | Neuronal acetylcholine receptor subunit alpha-6 |
Synonyms: | ACHA6_HUMAN | CHRNA6 | Neuronal acetylcholine receptor protein alpha-6 subunit |
Type: | PROTEIN |
Mol. Mass.: | 56898.54 |
Organism: | Homo sapiens (Human) |
Description: | EBI_12774 |
Residue: | 494 |
Sequence: | MLTSKGQGFLHGGLCLWLCVFTPFFKGCVGCATEERLFHKLFSHYNQFIRPVENVSDPVT
VHFEVAITQLANVDEVNQIMETNLWLRHIWNDYKLRWDPMEYDGIETLRVPADKIWKPDI
VLYNNAVGDFQVEGKTKALLKYNGMITWTPPAIFKSSCPMDITFFPFDHQNCSLKFGSWT
YDKAEIDLLIIGSKVDMNDFWENSEWEIIDASGYKHDIKYNCCEEIYTDITYSFYIRRLP
MFYTINLIIPCLFISFLTVLVFYLPSDCGEKVTLCISVLLSLTVFLLVITETIPSTSLVV
PLVGEYLLFTMIFVTLSIVVTVFVLNIHYRTPTTHTMPRWVKTVFLKLLPQVLLMRWPLD
KTRGTGSDAVPRGLARRPAKGKLASHGEPRHLKECFHCHKSNELATSKRRLSHQPLQWVV
ENSEHSPEVEDVINSVQFIAENMKSHNETKEVEDDWKYVAMVVDRVFLWVFIIVCVFGTA
GLFLQPLLGNTGKS
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BDBM50581248 |
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n/a |
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Name | BDBM50581248 |
Synonyms: | CHEMBL5090753 |
Type | Small organic molecule |
Emp. Form. | C69H105IN24O21S4 |
Mol. Mass. | 1861.885 |
SMILES | C[C@H](O)[C@H]1NC(=O)[C@@H]2NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)O)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CSCS2)C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)Cc1ccc(O)cc1)NC(=O)CN |r| |
Structure |
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