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GLASS

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GPCR

Name	Muscarinic acetylcholine receptor M4
Species	Rattus norvegicus (Rat)
Gene	Chrm4
Synonym	cholinergic receptor cholinergic receptor, muscarinic 4 Chrm-4 HM3 M4 receptor
Disease	N/A for non-human GPCRs
Length	478
Amino acid sequence	MXNFTPVNGSSANQSVRLVTAAHNHLETVEMVFIATVTGSLSLVTVVGNILVMLSIKVNRQLQTVNNYFLFSLGCADLIIGAFSMNLYTLYIIKGYWPLGAVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPARRTTKMAGLMIAAAWVLSFVLWAPAILFWQFVVGKRTVPDNQCFIQFLSNPAVTFGTAIAAFYLPVVIMTVLYIHISLASRSRVHKHRPEGPKEKKAKTLAFLKSPLMKPSIKKPPPGGASREELRNGKLEEAPPPALPPPPRPVPDKDTSNESSSGSATQNTKERPPTELSTAEATTPALPAPTLQPRTLNPASKWSKIQIVTKQTGNECVTAIEIVPATPAGMRPAANVARKFASIARNQVRKKRQMAARERKVTRTIFAILLAFILTWTPYNVMVLVNTFCQSCIPERVWSIGYWLCYVNSTINPACYALCNATFKKTFRHLLLCQYRNIGTAR
UniProt	P08485
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL317
IUPHAR	16
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	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 LS-133663 (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 HMS2051L18 MolPort-003-983-816 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 J-000681 NCGC00025002-03 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 MLS000758304 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 HMS3267K08 NC00302 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 L023945 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 MLS001424139 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 HMS3393L18 NCGC00025002-02 [ 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
Ki	316.228 nM	PMID1325587	IUPHAR
Ki	614.0 nM	PMID1646322	BindingDB
Ki	1500.0 nM	PMID2385234	BindingDB
Ki	1700.0 nM	PMID2385234	BindingDB

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