bradanicline [Ligand Id: 3969] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL1258006 (ATA-101, Bradanicline, TC 5619, TC-5619)
  • Acetylcholine-binding protein in Lymnaea stagnalis [ChEMBL: CHEMBL6084] [UniProtKB: P58154]
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  • nicotinic acetylcholine receptor β2 subunit/nicotinic acetylcholine receptor α4 subunit/Neuronal acetylcholine receptor; alpha4/beta2 in Human [ChEMBL: CHEMBL1907589] [GtoPdb: 472, 465] [UniProtKB: P17787, P43681]
  • nicotinic acetylcholine receptor α4 subunit/nicotinic acetylcholine receptor β2 subunit/Neuronal acetylcholine receptor; alpha4/beta2 in Rat [ChEMBL: CHEMBL1907596] [GtoPdb: 465, 472] [UniProtKB: P09483, P12390]
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  • nicotinic acetylcholine receptor α7 subunit/Neuronal acetylcholine receptor protein alpha-7 subunit in Human [ChEMBL: CHEMBL2492] [GtoPdb: 468] [UniProtKB: P36544]
  • nicotinic acetylcholine receptor α7 subunit/Neuronal acetylcholine receptor protein alpha-7 subunit in Rat [ChEMBL: CHEMBL4980] [GtoPdb: 468] [UniProtKB: Q05941]
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  • 5-HT3A/Serotonin 3a (5-HT3a) receptor in Human [ChEMBL: CHEMBL1899] [GtoPdb: 373] [UniProtKB: P46098]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
Acetylcholine-binding protein in Lymnaea stagnalis (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL6084] [UniProtKB: P58154]
ChEMBL Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system by surface plasmon resonance biosensor assay B 7.7 pKd 19.95 nM Kd J Med Chem (2010) 53: 7192-7201 [PMID:20828128]
ChEMBL Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system B 7.84 pKi 14.45 nM Ki J Med Chem (2010) 53: 7192-7201 [PMID:20828128]
Kv11.1/HERG in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL240] [GtoPdb: 572] [UniProtKB: Q12809]
ChEMBL Inhibition of human ERG expressed in CHO cells by whole cell voltage clamp assay B 4.27 pIC50 54000 nM IC50 J Med Chem (2012) 55: 9793-9809 [PMID:23126648]
nicotinic acetylcholine receptor β2 subunit/nicotinic acetylcholine receptor α4 subunit/Neuronal acetylcholine receptor; alpha4/beta2 in Human (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL1907589] [GtoPdb: 472, 465] [UniProtKB: P17787, P43681]
ChEMBL Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes B 5.77 pKi 1700 nM Ki J Med Chem (2012) 55: 9793-9809 [PMID:23126648]
nicotinic acetylcholine receptor α4 subunit/nicotinic acetylcholine receptor β2 subunit/Neuronal acetylcholine receptor; alpha4/beta2 in Rat (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL1907596] [GtoPdb: 465, 472] [UniProtKB: P09483, P12390]
ChEMBL Displacement of [3H]nicotine alpha4beta2 nAChR in rat cortical membranes B 5.68 pKi 2100 nM Ki J Med Chem (2012) 55: 9793-9809 [PMID:23126648]
nicotinic acetylcholine receptor α7 subunit/Neuronal acetylcholine receptor protein alpha-7 subunit in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2492] [GtoPdb: 468] [UniProtKB: P36544]
ChEMBL Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells B 8.56 pKi 2.75 nM Ki J Med Chem (2010) 53: 7192-7201 [PMID:20828128]
ChEMBL Binding affinity to human alpha7 nAChR expressed in HEK293 cells co-expressing RIC3 cDNA B 9 pKi 1 nM Ki J Med Chem (2011) 54: 7943-7961 [PMID:21919481]
ChEMBL Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells B 9 pKi 1 nM Ki J Med Chem (2012) 55: 9793-9809 [PMID:23126648]
ChEMBL Agonist activity at human alpha7 nAChR expressed in Xenopus oocyte F 7.48 pEC50 33 nM EC50 J Med Chem (2011) 54: 7943-7961 [PMID:21919481]
nicotinic acetylcholine receptor α7 subunit/Neuronal acetylcholine receptor protein alpha-7 subunit in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4980] [GtoPdb: 468] [UniProtKB: Q05941]
ChEMBL Binding affinity to alpha7 nAChR in rat hippocampal membranes B 9 pKi 1 nM Ki J Med Chem (2011) 54: 7943-7961 [PMID:21919481]
ChEMBL Displacement of [3H]methyllycaconitine form alpha7 nAchR in rat hippocampal membranes B 9.38 pKi 0.42 nM Ki J Med Chem (2012) 55: 9793-9809 [PMID:23126648]
ChEMBL Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patch clamp assay F 7.77 pEC50 17 nM EC50 J Med Chem (2012) 55: 9793-9809 [PMID:23126648]
5-HT3A/Serotonin 3a (5-HT3a) receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1899] [GtoPdb: 373] [UniProtKB: P46098]
ChEMBL Inhibition of human 5HT3R B 5 pKi >10000 nM Ki J Med Chem (2012) 55: 9793-9809 [PMID:23126648]

ChEMBL data shown on this page come from version 33:

Mendez D, Gaulton A, Bento AP, Chambers J, De Veij M, Félix E, Magariños MP, Mosquera JF, Mutowo P, Nowotka M, Gordillo-Marañón M, Hunter F, Junco L, Mugumbate G, Rodriguez-Lopez M, Atkinson F, Bosc N, Radoux CJ, Segura-Cabrera A, Hersey A, Leach AR. (2019) 'ChEMBL: towards direct deposition of bioassay data' Nucleic Acids Res., 47(D1). DOI: 10.1093/nar/gky1075. [EPMCID:30398643]
Davies M, Nowotka M, Papadatos G, Dedman N, Gaulton A, Atkinson F, Bellis L, Overington JP. (2015) 'ChEMBL web services: streamlining access to drug discovery data and utilities.' Nucleic Acids Res., 43(W1). DOI: 10.1093/nar/gkv352. [EPMCID:25883136]