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GPCR

Name	Muscarinic acetylcholine receptor M3
Species	Rattus norvegicus (Rat)
Gene	Chrm3
Synonym	M3R M3 receptor HM4 Chrm-3 cholinergic receptor, muscarinic 3, cardiac cholinergic receptor, muscarinic 3 cholinergic receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	589
Amino acid sequence	MTLHSNSTTSPLFPNISSSWVHSPSEAGLPLGTVTQLGSYNISQETGNFSSNDTSSDPLGGHTIWQVVFIAFLTGFLALVTIIGNILVIVAFKVNKQLKTVNNYFLLSLACADLIIGVISMNLFTTYIIMNRWALGNLACDLWLSIDYVASNASVMNLLVISFDRYFSITRPLTYRAKRTTKRAGVMIGLAWVISFVLWAPAILFWQYFVGKRTVPPGECFIQFLSEPTITFGTAIAAFYMPVTIMTILYWRIYKETEKRTKELAGLQASGTEAEAENFVHPTGSSRSCSSYELQQQGVKRSSRRKYGRCHFWFTTKSWKPSAEQMDQDHSSSDSWNNNDAAASLENSASSDEEDIGSETRAIYSIVLKLPGHSSILNSTKLPSSDNLQVSNEDLGTVDVERNAHKLQAQKSMGDGDNCQKDFTKLPIQLESAVDTGKTSDTNSSADKTTATLPLSFKEATLAKRFALKTRSQITKRKRMSLIKEKKAAQTLSAILLAFIITWTPYNIMVLVNTFCDSCIPKTYWNLGYWLCYINSTVNPVCYALCNKTFRTTFKTLLLCQCDKRKRRKQQYQQRQSVIFHKRVPEQAL
UniProt	P08483
Protein Data Bank	4daj, 4u14, 4u15, 4u16, 5zhp
GPCR-HGmod model	N/A
3D structure model	This structure is from PDB ID 4daj.
BioLiP	BL0433837, BL0433838,BL0433839, BL0300355,BL0300356, BL0300353,BL0300354, BL0223908,BL0223909,BL0223910,, BL0300352
Therapeutic Target Database	N/A
ChEMBL	CHEMBL320
IUPHAR	15
DrugBank	N/A

Ligand

Name	Otenzepad
Molecular formula	C24H31N5O2
IUPAC name	11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
Molecular weight	421.545
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	2.0
Synonyms	L023945 NCGC00025002-04 PDSP1_000468 11-(2-(2-((Diethylamino)methyl)piperidin-1-yl)acetyl)-5H-benzo[e]pyrido[3,2-b][1,4]diazepin-6(11H)-one SR-01000597383 2-Diethylaminomethyl-1-[2-oxo-2-(6-oxo-5,6-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-11-yl)-ethyl]-piperidinium WW6A9TFL2C 6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 5,11-dihydro-11-((2-((diethylamino)methyl)-7-piperidinyl)acetyl)- AF-DX 116,(+/-) BDBM50018056 CHEBI:111174 DSSTox_RID_81048 MLS001424139 NSC664529 (-)-11-[[2-[(Diethylamino)methyl]-1-piperidinyl]acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one PDSP2_000930 11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one Tox21_110942 6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one,11-[2-[2-[(diethylamino)methyl]-1-piperidinyl]acetyl]-5,11-dihydro- Afdx 116 BRN 4212983 CPD000466280 GTPL309 HMS3393L18 NCGC00025002-02 Otenzepad, (+)- 102394-31-0 SCHEMBL341879 121029-35-4 UNII-SX2WTG9R3Z 6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 11-((2-((diethylamino)methyl)-1-piperidinyl)acetyl)-5,11-dihydro-, (-)- AF-DX 116 BS AKOS022180220 CC-03735 DSSTox_CID_25674 LS-133663 NCI60_022223 PDSP1_000944 11-[2-(2-Diethylaminomethyl-piperidin-1-yl)-acetyl]-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one SR-01000597383-1 6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 11-[2-[2-[(diethylamino)methyl]-1-piperidinyl]acetyl]-5,11-dihydro-;6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 11-[2-[2-[(diethylamino)methyl]-1-piperidinyl]acetyl]-5,11-dihydro- AF-DX-116 BN0588 DTXSID0045674 HMS2051L18 MolPort-003-983-816 (AF-DX 116) 11-[2-(2-Diethylaminomethyl-piperidin-1-yl)-acetyl]-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one RT-011202 11-[[2-[(Diethylamino)methyl]-1-piperidinyl]acetyl]-5,11,-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one Tox21_110942_1 6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 11-((2-((diethylamino)methyl)-1-piperidinyl)acetyl)-5,11-dihydro- AC1L32WB afdx-116 C-33064 CTK8E7964 J-000681 NCGC00025002-03 Otenzepad, (-)- 11-((2-((Diethylamino)methyl)-1-piperidinyl)acetyl)-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one SMR000466280 122467-13-4 UNII-WW6A9TFL2C 6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 11-(2-(2-((diethylamino)methyl)-1-piperidinyl)acetyl)-5,11-dihydro-, (+)- AF-DX 116, >=98% (HPLC) API0015805 CCG-101052 DSSTox_GSID_45674 MLS000758304 NSC-664529 (+)-11-[[2-[(Diethylamino)methyl-]-1-piperidinyl]acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one PDSP2_000466 11-[2-[2-(diethylaminomethyl)-1-piperidyl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one SX2WTG9R3Z 5-{2-[2-(2-Dipropylamino-ethyl)-piperidin-1-yl]-acetyl}-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11-one 6H-Pyrido[2,3-b][1,4]benzodiazepin-6-one, 11-[[2-[(diethylamino)methyl]-1-piperidinyl]acetyl]-5,11-dihydro- [CAS] AF-DX-250 BRD-A00520476-001-03-3 CHEMBL17045 FT-0762040 HMS3267K08 NC00302 Otenzepad [INN] 100158-38-1 SAM001247077 11-[[2-[(DIETHYLAMINO)METHYL]-1-PIPERIDINYL]ACETYL]-5,11-DIHYDRO-6H-PYRIDO[2,3-B][1,4]BENZODIAZEPIN-6-ONE UBRKDAVQCKZSPO-UHFFFAOYSA-N 6H-Pyrido(2,3-b)(1,4)benzodiazepin-6-one, 11-((2-((diethylamino)methyl)-1-piperidinyl)acetyl)-5,11-dihydro-, (+)- AF-DX 116 AFDX116 CAS-102394-31-0 D0A2OW [ Show all ]
Inchi Key	UBRKDAVQCKZSPO-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
PubChem CID	107867
ChEMBL	CHEMBL17045
IUPHAR	309
BindingDB	50018056
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	6000.0 nM	PMID7966137, PMID2754696	BindingDB,ChEMBL
IC50	10000.0 nM	PMID7966137, PMID2754696	BindingDB,ChEMBL
Ki	1000.0 nM	PMID1325587	IUPHAR
Ki	1258.92 nM	PMID2188581	BindingDB
Ki	4800.0 nM	PMID2385234	BindingDB

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