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GPCR

Name	Muscarinic acetylcholine receptor M1
Species	Homo sapiens (Human)
Gene	CHRM1
Synonym	cholinergic receptor cholinergic receptor, muscarinic 1 cholinergic receptor, muscarinic 1, CNS Chrm-1 M1 receptor M1R M1 muscarinic acetylcholine receptor [ Show all ]
Disease	Functional bowel syndrome; Irritable bowel syndrome Glaucoma Peptic ulcer Parkinsonism; Extrapyramidal disorders secondary to neuroleptic drug therapy Visceral spasms Parkinson's disease; Dystonia Parkinson's disease Neurological disease Neuropathic pain Overactive bladder disorder Excessive sweating; Stomach ulcer Cognitive disorders Chronic obstructive pulmonary disease Schizophrenia Schizophrenia; Dementia Schizophrenia; Schizoaffective disorders Unspecified Urinary incontinence Anesthesia Alzheimer disease Abdominal stomach pain; Irritable bowel syndrome [ Show all ]
Length	460
Amino acid sequence	MNTSAPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPETPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDPEAQAPTKQPPRSSPNTVKRPTKKGRDRAGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTINPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC
UniProt	P11229
Protein Data Bank	5cxv
GPCR-HGmod model	P11229
3D structure model	This structure is from PDB ID 5cxv.
BioLiP	BL0339262, BL0339261, BL0339263
Therapeutic Target Database	T28893
ChEMBL	CHEMBL216
IUPHAR	13
DrugBank	BE0000092

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	BRD-A00520476-001-03-3 CHEMBL17045 FT-0762040 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 CAS-102394-31-0 D0A2OW 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 CHEBI:111174 DSSTox_RID_81048 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 BRN 4212983 CPD000466280 GTPL309 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 CC-03735 DSSTox_CID_25674 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 BN0588 DTXSID0045674 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 C-33064 CTK8E7964 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 CCG-101052 DSSTox_GSID_45674 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 [ 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
KA	6.81 uM	PMID1379640	ChEMBL
Kd	630.958 nM	PMID8759038	IUPHAR
Ki	179.0 nM	, Bioorg. Med. Chem. Lett., (1996) 6:7:785	BindingDB,ChEMBL
Ki	537.0 nM	PMID23379472	BindingDB,ChEMBL
Ki	540.0 nM	PMID1704434	BindingDB
Ki	900.0 nM	PMID2385234	BindingDB

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