Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

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	dicyclomine
Molecular formula	C19H35NO2
IUPAC name	2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate
Molecular weight	309.494
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	5.5
Synonyms	STL356799 [1, 2-(diethylamino)ethyl ester, hydrochloride L000680 Bentylol hydrochloride Merbentyl BSPBio_002175 NCGC00015368-07 CHEBI:4514 NSC404381 SBI-0050417.P004 Dicyclomine Hcl Dicycloverinum DivK1c_000162 2-diethylaminoethyl 1-cyclohexylcyclohexane-1-carboxylate Formulex (TN) 856995-49-8 KBio1_000162 Atumin UNII-4KV4X8IF6V [Bicyclohexyl]-1-carboxylic acid, 2-(diethylamino)ethyl ester hydrochloride Bentyl Lopac0_000432 Bicyclohexyl-1-carboxylic acid 2-diethylamino-ethyl ester NCGC00015368-02 C06951 NCGC00016300-01 CURUTKGFNZGFSE-UHFFFAOYSA- Prestwick1_000048 Di-syntramine SPBio_000440 Dicycloverin hydrochloride Dicymine (TN) 1-Cyclohexylcyclohexanecarboxylic acid 2-(diethylamino)ethyl ester DSSTox_RID_76790 HMS3604H12 AB00053456_15 KBio2_006550 Spectrum_000934 Wyovin hydrochloride KBioSS_001414 Bentylol Mamiesan BRD-K68507560-003-15-4 NCGC00015368-05 CAS-77-19-0 NINDS_000162 D07820 Procyclomin Dicicloverina [INN-Spanish] Spectrum3_000388 Dicycloverine (INN) (BICYCLOHEXYL)-1-CARBOXYLIC ACID, 2-(DIETHYLAMINO)ETHYL ESTER, HYDROCHLORIDE Diocyl 2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate EINECS 201-009-4 67-92-5 (hydrochloride) InChI=1/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3 AC1Q2ZDX Tox21_113571 [1,1'-Bicyclohexyl]-1-carboxylic acid, 2-(diethylamino)ethyl ester Lomine (TN) beta-Diethylaminoethyl 1-cyclohexylcyclohexanecarboxylate hydrochloride Merbentyl (TN) Byclomine NCGC00015368-08 Oxityl-P DB00804 SCHEMBL3317 Dicyclomine [INN] Dicycloverinum [INN-Latin] .beta.-Diethylaminoethyl 1-cyclohexylcyclohexanecarboxylate hydrochloride DSSTox_CID_2926 2-diethylaminoethyl 1-cyclohexylcyclohexane-1-carboxylate hydrochloride GTPL355 AB00053456 KBio2_001414 BDBM50010101 Spectrum4_000509 WLN: L6TJ A- AL6TJ AVO2N2&2 &GH Bentyl (TN) LS-177325 BPBio1_000193 NCGC00015368-03 C19H35NO2 NCGC00024386-03 CURUTKGFNZGFSE-UHFFFAOYSA-N Prestwick2_000048 Dibent (TN) SPBio_002096 Dicycloverine (1,1'-Bicyclohexyl)-1-carboxylic acid, 2-(diethylamino)ethyl ester Diethylaminocarbethoxybicyclohexyl hydrochloride 104959-55-9 DTXSID1022926 4KV4X8IF6V HSDB 3058 AC1L1F1K KBio3_001395 ST45026134 ZINC1530613 Kolantyl hydrochloride Bentylol (TN) MCULE-9110194493 BSPBio_000175 NCGC00015368-06 CCG-204524 NSC-404381 D07XJM Sawamin Dicycloverine [INN:BAN] (Bicyclohexyl)-1-carboxylic acid, hydrochloride Diocyl hydrochloride 2-(diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylate Formulex 77-19-0 J.L. 998 AKOS022107181 Tox21_113571_1 [Bicyclohexyl]-1-carboxylic acid, 2-(diethylamino)ethyl ester Bentomine Lopac-D-7909 Bicyclohexyl-1-carbonsaeure-2'diethylaminoethylester NCGC00015368-01 Byclomine (TN) NCGC00015368-11 CHEMBL1123 Prestwick0_000048 Di-Spaz (TN) Spasmoban Dicycloverin Dicymine .beta.-Diethylaminoethyl-1-cyclohexylhexahydrobenzoate hydrochloride DSSTox_GSID_22926 2-diethylaminoethyl 1-cyclohexylcyclohexanecarboxylate GU8471000 AB00053456_14 KBio2_003982 Spectrum5_000873 Wyovin Bentyl hydrochloride LS-56640 BRD-K68507560-003-05-5 NCGC00015368-04 CAS-67-92-5 NCGC00024386-04 Cyclohexanecarboxylic acid, 1-cyclohexyl-, 2-(diethylamino)ethyl ester Prestwick3_000048 Dicicloverina Spectrum2_000590 Dicycloverine (Dicyclomine) (Bicyclohexyl)-1-carboxylic acid, 2-(diethylamino)ethyl ester Dilomine (TN) 2-(diethylamino)ethyl 1,1'-bi(cyclohexyl)-1-carboxylate Dyspas IDI1_000162 AC1Q2ZDW KBioGR_001057 [ Show all ]
Inchi Key	CURUTKGFNZGFSE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3
PubChem CID	3042
ChEMBL	CHEMBL1123
IUPHAR	355
BindingDB	50010101
DrugBank	DB00804
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
IC50	3.463 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	0.834 nM	DrugMatrix in vitro pharmacology data	ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417