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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	ketotifen
Molecular formula	C19H19NOS
IUPAC name	2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
Molecular weight	309.427
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	3.2
Synonyms	HMS2090F16 KBioGR_001289 10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one Ketotifeno 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-10h-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one Lopac-K-2628 4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thia-benzo[f]azulen-10-one(Ketotifen) NCGC00015580-03 AB00053575_23 NCGC00015580-11 BDBM50002087 Prestwick0_000371 BSPBio_002964 SPBio_002442 cid_45479747 ST24047465 DSSTox_CID_3190 US9333199, KETOTIFEN Zaditor (TN) KBio1_000111 (Z)-but-2-enedioate;10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one Ketotifen (INN) 10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)-, (2E)-2-butenedioate (1:1) Ketotifenum [INN-Latin] 4-(1-Methyl-4-piperidinylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one # MCULE-8066161520 NCGC00015580-06 AJ-08210 NCGC00022572-04 BPBio1_000575 Prestwick3_000371 CAS-34580-14-8 Spectrum4_000805 D08105 Tocris-0784 DTXSID7023190 KBio2_006042 10-(1-methyl-4-piperidylidene)-5H-benzo[[?]:[?]]cyclohepta[[?]]thiophen-4-one Ketotifene fumarate 34580-13-7 Ketotiphene 4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thia-benzo[f]azulen-10-one NCGC00015580-01 AB00053575-21 NCGC00015580-09 API0003086 Oprea1_335550 BRN 3983897 SMR001307257 SR-01000000175 DB00920 UNII-X49220T18G HC 20-511 ZCVMWBYGMWKGHF-UHFFFAOYSA-N HSDB 7283 (R)-Ketotifen KBioSS_000906 10H-Benzo(4,5)cyclohepta(1,2-b)thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)- Ketotifeno [INN-Spanish] 4,9-Dihydro-4-(1-methyl-4-piperidylidene)-10H-benzo(4,5)-cyclohepta(1,2-b)thiophen-10-one Lopac0_000706 4-(1-methylpiperidin-4-ylidene)-4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one NCGC00015580-04 AC-15945 NCGC00015580-13 BDBM94597 Prestwick1_000371 C19H19NOS Spectrum2_001198 cid_5282408 ST50002662 DSSTox_GSID_23190 X49220T18G KBio2_000906 10-(1-methyl-4-piperidinylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one Ketotifen [INN:BAN] 116655-74-4 Ketotifin 4-(1-methyl-4-piperidylidene)-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-10(9H)-one MLS002222254 NCGC00015580-07 AKOS000541268 NCGC00022572-05 BRD-K28936863-051-05-8 SBI-0050684.P004 CCG-204791 Spectrum5_001395 D0YG7M Tox21_110176 EINECS 252-099-7 HC-20511 KBio3_002184 10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[2,4-b]thiophen-4-one Ketotifene [INN-French] 4,9-Dihydro-4-(1-methyl-4-piperidinylidene)-10H-benzo(4,5)cyclohepta(1,2-b)thiophen-10-one L000753 4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thia-benzo[f]azulen-10-one(Ketotifen hydrogen malate) NCGC00015580-02 AB00053575_22 NCGC00015580-10 BAS 00444483 Oprea1_553550 BSPBio_000521 SPBio_001275 CHEMBL534 SR-01000000175-7 DivK1c_000111 US9138431, KETOTIFEN ZINC4351 IDI1_000111 (Z)-2-butenedioate;10-(1-methyl-4-piperidinylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one 10H-Benzo[4,5]cyclohepta[1,2-b]thiophen-10-one, 4,9-dihydro-4-(1-methyl-4-piperidinylidene)- Ketotifenum 4,9-Dihydro-4-(1-methyl-4-piperidylidene)-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one LS-33820 NCGC00015580-05 AC1L1GSZ NCGC00022572-02 BIDD:GT0509 Prestwick2_000371 CAS-34580-13-7 Spectrum3_001382 CTK6I2216 STK048448 DSSTox_RID_76914 Zaditor KBio2_003474 10-(1-methyl-4-piperidylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one;maleate Ketotifene 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0;{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-8-one Ketotiphen 4-(1-Methyl-4-piperidylidene)-9-hydrobenzo[a]thiopheno[3,2-d][7]annulen-10-one MolPort-001-933-278 AB00053575 NCGC00015580-08 Alaway (TN) NINDS_000111 BRD-K28936863-051-18-1 SCHEMBL4436 CHEBI:92511 Spectrum_000426 Tox21_110176_1 GTPL7206 [ Show all ]
Inchi Key	ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
PubChem CID	3827
ChEMBL	CHEMBL534
IUPHAR	7206
BindingDB	94597, 50002087
DrugBank	DB00920
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	1112.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	268.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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