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	Mus musculus (Mouse)
Gene	Chrm1
Synonym	cholinergic receptor, muscarinic 1 cholinergic receptor, muscarinic 1, CNS cholinergic receptor M1 muscarinic acetylcholine receptor M1 receptor M1R Chrm-1 [ Show all ]
Disease	N/A for non-human GPCRs
Length	460
Amino acid sequence	MNTSVPPAVSPNITVLAPGKGPWQVAFIGITTGLLSLATVTGNLLVLISFKVNTELKTVNNYFLLSLACADLIIGTFSMNLYTTYLLMGHWALGTLACDLWLALDYVASNASVMNLLLISFDRYFSVTRPLSYRAKRTPRRAALMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMAAFYLPVTVMCTLYWRIYRETENRARELAALQGSETPGKGGGSSSSSERSQPGAEGSPESPPGRCCRCCRAPRLLQAYSWKEEEEEDEGSMESLTSSEGEEPGSEVVIKMPMVDPEAQAPTKQPPKSSPNTVKRPTKKGRDRGGKGQKPRGKEQLAKRKTFSLVKEKKAARTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNSTVNPMCYALCNKAFRDTFRLLLLCRWDKRRWRKIPKRPGSVHRTPSRQC
UniProt	P12657
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	CHEMBL3733
IUPHAR	13
DrugBank	N/A

Ligand

Name	BRN 5354948
Molecular formula	C20H32N2O2S2
IUPAC name	1-[5-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
Molecular weight	396.608
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	3.2
Synonyms	BDBM50005497 2,2'-[1,4-Butanediylbis(thiomethylene)]bis[5-(dimethylaminomethyl)furan] CHEMBL12937 {5-[4-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-butylsulfanylmethyl]-furan-2-ylmethyl}-dimethyl-amine 1-[5-[4-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]butylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine 2-Furanmethanamine, 5,5'-(1,4-butanediylbis(thiomethylene))bis(N,N-dimethyl- DTXSID50160825 AC1MIKNA 138878-44-1 5,5'-(1,4-Butanediylbis(thiomethylene))bis(N,N-dimethyl-2-furanmethanamine) LS-70234 [ Show all ]
Inchi Key	QLQLZILPUSPCNJ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H32N2O2S2/c1-21(2)13-17-7-9-19(23-17)15-25-11-5-6-12-26-16-20-10-8-18(24-20)14-22(3)4/h7-10H,5-6,11-16H2,1-4H3
PubChem CID	3071773
ChEMBL	CHEMBL12937
IUPHAR	N/A
BindingDB	50005497
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	630.0 nM	PMID1552502	BindingDB,ChEMBL

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