Reaction Details Report a problem with these data
Target
Muscarinic acetylcholine receptor M1/M2/M3/M4/M5
Ligand
BDBM50049757
Substrate
n/a
Meas. Tech.
ChEMBL_138903 (CHEMBL744135)
IC50
>1.000000±n/a nM
Citation
 Tønder, JE; Hansen, JB; Begtrup, M; Pettersson, I; Rimvall, K; Christensen, B; Ehrbar, U; Olesen, PH Improving the nicotinic pharmacophore with a series of (Isoxazole)methylene-1-azacyclic compounds: synthesis, structure-activity relationship, and molecular modeling. J Med Chem 42:4970-80 (1999) [PubMed]  Article 
Target
Name:
Muscarinic acetylcholine receptor M1/M2/M3/M4/M5
Synonyms:
Muscarinic acetylcholine receptor
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1821274
Components:
This complex has 5 components.
Component 1
Name:
Muscarinic acetylcholine receptor M1
Synonyms:
ACM1_RAT | Cholinergic, muscarinic M1 | Chrm-1 | Chrm1 | cholinergic receptor, muscarinic 1
Type:
Enzyme Catalytic Domain
Mol. Mass.:
51390.46
Organism:
RAT
Description:
P08482
Residue:
460
Sequence:
MNTSVPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPESPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDSEAQAPTKQPPKSSPNTVKRPTKKGRDRGGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTVNPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC
  
Component 2
Name:
Muscarinic acetylcholine receptor M3
Synonyms:
ACM3_RAT | Cholinergic, muscarinic M3 | Chrm-3 | Chrm3
Type:
Enzyme Catalytic Domain
Mol. Mass.:
66086.66
Organism:
RAT
Description:
Cholinergic, muscarinic M3 CHRM3 RAT::P08483
Residue:
589
Sequence:
MTLHSNSTTSPLFPNISSSWVHSPSEAGLPLGTVTQLGSYNISQETGNFSSNDTSSDPLGGHTIWQVVFIAFLTGFLALVTIIGNILVIVAFKVNKQLKTVNNYFLLSLACADLIIGVISMNLFTTYIIMNRWALGNLACDLWLSIDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGKRTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKRTKELAGLQASGTEAEAENFVHPTGSSRSCSSYELQQQGVKRSSRRKYGRCHFWFTTKSWKPSAEQMDQDHSSSDSWNNNDAAASLENSASSDEEDIGSETRAIYSIVLKLPGHSSILNSTKLPSSDNLQVSNEDLGTVDVERNAHKLQAQKSMGDGDNCQKDFTKLPIQLESAVDTGKTSDTNSSADKTTATLPLSFKEATLAKRFALKTRSQITKRKRMSLIKEKKAAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTYWNLGYWLCYINSTVNPVCYALCNKTFRTTFKTLLLCQCDKRKRRKQQYQQRQSVIFHKRVPEQAL
  
Component 3
Name:
Muscarinic acetylcholine receptor M4
Synonyms:
ACM4_RAT | Cholinergic, muscarinic M4 | Chrm-4 | Chrm4
Type:
Enzyme Catalytic Domain
Mol. Mass.:
52841.70
Organism:
RAT
Description:
Cholinergic, muscarinic M4 CHRM4 RAT::P08485
Residue:
477
Sequence:
MNFTPVNGSSANQSVRLVTAAHNHLETVEMVFIATVTGSLSLVTVVGNILVMLSIKVNRQLQTVNNYFLFSLGCADLIIGAFSMNLYTLYIIKGYWPLGAVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPARRTTKMAGLMIAAAWVLSFVLWAPAILFWQFVVGKRTVPDNQCFIQFLSNPAVTFGTAIAAFYLPVVIMTVLYIHISLASRSRVHKHRPEGPKEKKAKTLAFLKSPLMKPSIKKPPPGGASREELRNGKLEEAPPPALPPPPRPVPDKDTSNESSSGSATQNTKERPPTELSTAEATTPALPAPTLQPRTLNPASKWSKIQIVTKQTGNECVTAIEIVPATPAGMRPAANVARKFASIARNQVRKKRQMAARERKVTRTIFAILLAFILTWTPYNVMVLVNTFCQSCIPERVWSIGYWLCYVNSTINPACYALCNATFKKTFRHLLLCQYRNIGTAR
  
Component 4
Name:
Muscarinic acetylcholine receptor M5
Synonyms:
ACM5_RAT | Cholinergic, muscarinic M5 | Chrm-5 | Chrm5 | Muscarinic acetylcholine receptor | Muscarinic acetylcholine receptor M5
Type:
Enzyme Catalytic Domain
Mol. Mass.:
60161.80
Organism:
RAT
Description:
Cholinergic, muscarinic M5 CHRM5 RAT::P08911
Residue:
531
Sequence:
MEGESYNESTVNGTPVNHQALERHGLWEVITIAVVTAVVSLMTIVGNVLVMISFKVNSQLKTVNNYYLLSLACADLIIGIFSMNLYTTYILMGRWVLGSLACDLWLALDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTPKRAGIMIGLAWLVSFILWAPAILCWQYLVGKRTVPPDECQIQFLSEPTITFGTAIAAFYIPVSVMTILYCRIYRETEKRTKDLADLQGSDSVAEAKKREPAQRTLLRSFFSCPRPSLAQRERNQASWSSSRRSTSTTGKTTQATDLSADWEKAEQVTTCSSYPSSEDEAKPTTDPVFQMVYKSEAKESPGKESNTQETKETVVNTRTENSDYDTPKYFLSPAAAHRLKSQKCVAYKFRLVVKADGTQETNNGCRKVKIMPCSFPVSKDPSTKGPDPNLSHQMTKRKRMVLVKERKAAQTLSAILLAFIITWTPYNIMVLVSTFCDKCVPVTLWHLGYWLCYVNSTINPICYALCNRTFRKTFKLLLLCRWKKKKVEEKLYWQGNSKLP
  
Component 5
Name:
Muscarinic acetylcholine receptor M2
Synonyms:
ACM2_RAT | Cholinergic, muscarinic M2 | Chrm-2 | Chrm2
Type:
Enzyme Catalytic Domain
Mol. Mass.:
51555.53
Organism:
RAT
Description:
P10980
Residue:
466
Sequence:
MNNSTNSSNNGLAITSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKKEKKEPVANQDPVSPSLVQGRIVKPNNNNMPGGDGGLEHNKIQNGKAPRDGVTENCVQGEEKESSNDSTSVSAVASNMRDDEITQDENTVSTSLGHSRDDNSKQTCIKIVTKAQKGDVCTPTSTTVELVGSSGQNGDEKQNIVARKIVKMTKQPAKKKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMCHYKNIGATR
  
Inhibitor
Name:
BDBM50049757
Synonyms:
()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane | (+)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane | (+)-epibatidine | (-)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane | (1R,2R,4S)-epibatidine | (2R)-2-(6-chloropyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane hydrochloride | (2R,4S)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane | (2R,4S)-2-(6-Iodo-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane | (2R,4S)-2-(6-chloropyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane | (R)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane | (R)-2-(6-Chloro-pyridin-3-yl)-7-methyl-7-aza-bicyclo[2.2.1]heptane | 2-(6-Chloro-pyridin-3-yl)-5-methyl-7-aza-bicyclo[2.2.1]heptane | 2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane | 2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane (epibatidine) | 2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane(+/-) epibatidine | 2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane(Epibatidine) | 2-(6-Chloro-pyridin-3-yl)-7-azonia-bicyclo[2.2.1]heptane | 2-(6-chloropyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane | 2-Pyridin-3-yl-7-aza-bicyclo[2.2.1]heptane | CHEMBL6623 | EPIBATIDINE | Epibatidine, (+/-) | Epibatidine-(+) | Epibatidine-(-) | exo-2-(6-chloropyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane | rac-(2R)-2-(6-chloropyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane
Type:
Small organic molecule
Emp. Form.:
C11H13ClN2
Mol. Mass.:
208.687
SMILES:
Clc1ccc(cn1)C1CC2CCC1N2 |TLB:4:7:11.10:13|
Structure:
Search PDB for entries with ligand similarity: