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 M2
Species	Rattus norvegicus (Rat)
Gene	Chrm2
Synonym	cholinergic receptor cholinergic receptor, muscarinic 2 AChR M2 Chrm-2 M2 muscarinic acetylcholine receptor M2 receptor cholinergic receptor, muscarinic 2, cardiac [ Show all ]
Disease	N/A for non-human GPCRs
Length	466
Amino acid sequence	MNNSTNSSNNGLAITSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKKEKKEPVANQDPVSPSLVQGRIVKPNNNNMPGGDGGLEHNKIQNGKAPRDGVTENCVQGEEKESSNDSTSVSAVASNMRDDEITQDENTVSTSLGHSRDDNSKQTCIKIVTKAQKGDVCTPTSTTVELVGSSGQNGDEKQNIVARKIVKMTKQPAKKKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMCHYKNIGATR
UniProt	P10980
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	CHEMBL309
IUPHAR	14
DrugBank	N/A

Ligand

Name	BRN 5837136
Molecular formula	C16H22N6O5S
IUPAC name	N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-hydrazinyl-2,4-dinitroaniline
Molecular weight	410.449
Hydrogen bond acceptor	10
Hydrogen bond donor	3
XlogP	3.0
Synonyms	AC1NX80J [2-(5-Dimethylaminomethyl-furan-2-ylmethylsulfanyl)-ethyl]-(5-hydrazino-2,4-dinitro-phenyl)-amine 2-Furanmethanamine, N,N-dimethyl-5-(((2-((5-hydrazino-2,4-dinitrophenyl)amino)ethyl)thio)methyl)- N-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-5-hydrazinyl-2,4-dinitroaniline BDBM50004652 CHEMBL321605 N-[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-2,4-dinitro-N'-aminobenzene-1,5-diamine 142744-25-0 LS-70240 [ Show all ]
Inchi Key	PJCKCTODZPQSKT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C16H22N6O5S/c1-20(2)9-11-3-4-12(27-11)10-28-6-5-18-13-7-14(19-17)16(22(25)26)8-15(13)21(23)24/h3-4,7-8,18-19H,5-6,9-10,17H2,1-2H3
PubChem CID	5747382
ChEMBL	CHEMBL321605
IUPHAR	N/A
BindingDB	50004652
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	4700.0 nM	PMID1507203	BindingDB,ChEMBL

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