Zhang Lab

National University of Singapore

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

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred ●TCRfinder

●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 ●DeepMSA2 ●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	Sus scrofa (Pig)
Gene	CHRM2
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	466
Amino acid sequence	MNNSTNSSNSGLALTSPYKTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKKDKKEPVANQEPVSPSLVQGRIVKPNNNNMPGSDEALEHNKIQNGKAPRDAVTENCVQGEEKESSNDSTSVSAVASNMRDDEITQDENTVSTSLGHSKDENSKQTCIKIVTKTQKSDSCTPANTTVELVGSSGQNGDEKQNIVARKIVKMTKQPAKKKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMCHYKNIGATR
UniProt	P06199
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	CHEMBL4781
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL9071
Molecular formula	C36H52Br2N4O4
IUPAC name	[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-[6-[[3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium;dibromide
Molecular weight	764.644
Hydrogen bond acceptor	6
Hydrogen bond donor	0
XlogP	None
Synonyms	N/A
Inchi Key	FJWHITLBPJDATN-UHFFFAOYSA-L
Inchi ID	InChI=1S/C36H52N4O4.2BrH/c1-35(2,23-37-31(41)27-17-11-12-18-28(27)32(37)42)25-39(5,6)21-15-9-10-16-22-40(7,8)26-36(3,4)24-38-33(43)29-19-13-14-20-30(29)34(38)44;;/h11-14,17-20H,9-10,15-16,21-26H2,1-8H3;2*1H/q+2;;/p-2
PubChem CID	10974719
ChEMBL	CHEMBL9071
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. Partition coefficient log P of this ligand is not available.

Experimental Data

Parameter	Value	Reference	Database source
-logKa	7.08 -	PMID12620079	ChEMBL
EC50	177.83 nM	PMID12620079	ChEMBL
p alphaKa	6.87 -	PMID12620079	ChEMBL
pAlpha	-0.21 -	PMID12620079	ChEMBL

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