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GPCR

Name	Muscarinic acetylcholine receptor M2
Species	Homo sapiens (Human)
Gene	CHRM2
Synonym	cholinergic receptor AChR M2 M2 muscarinic acetylcholine receptor M2 receptor Chrm-2 cholinergic receptor, muscarinic 2, cardiac cholinergic receptor, muscarinic 2 [ Show all ]
Disease	Urinary incontinence Heart failure Nausea; Addiction Parkinson's disease Peptic ulcer Stabilize muscle contractions Unspecified Cardiovascular disorder Asthma Alzheimer disease [ Show all ]
Length	466
Amino acid sequence	MNNSTNSSNNSLALTSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKKDKKEPVANQDPVSPSLVQGRIVKPNNNNMPSSDDGLEHNKIQNGKAPRDPVTENCVQGEEKESSNDSTSVSAVASNMRDDEITQDENTVSTSLGHSKDENSKQTCIRIGTKTPKSDSCTPTNTTVEVVGSSGQNGDEKQNIVARKIVKMTKQPAKKKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMCHYKNIGATR
UniProt	P08172
Protein Data Bank	5zkc, 4mqs, 4mqt, 5yc8, 5zk3, 5zkb, 5zk8
GPCR-HGmod model	P08172
3D structure model	This structure is from PDB ID 5zkc.
BioLiP	BL0433341, BL0433216, BL0263147, BL0263146, BL0263145, BL0433339, BL0433340, BL0433338
Therapeutic Target Database	T46185
ChEMBL	CHEMBL211
IUPHAR	14
DrugBank	BE0000560

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	ZINC4351 GTPL7206 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 US9333199, KETOTIFEN 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 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 HC 20-511 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 X49220T18G 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 ZCVMWBYGMWKGHF-UHFFFAOYSA-N EINECS 252-099-7 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 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 Zaditor 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 [ 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	838.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	298.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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