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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	M3A6S
Molecular formula	C19H21NO7S
IUPAC name	[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl] sulfate
Molecular weight	407.437
Hydrogen bond acceptor	7
Hydrogen bond donor	1
XlogP	-1.8
Synonyms	CHEMBL214040 BDBM50189252
Inchi Key	AVTOGXGTGWUJBM-SSTWWWIQSA-N
Inchi ID	InChI=1S/C19H21NO7S/c1-10(21)25-14-5-3-11-9-13-12-4-6-15(27-28(22,23)24)18-19(12,7-8-20(13)2)16(11)17(14)26-18/h3-6,12-13,15,18H,7-9H2,1-2H3,(H,22,23,24)/t12-,13+,15-,18-,19-/m0/s1
PubChem CID	44414842
ChEMBL	CHEMBL214040
IUPHAR	N/A
BindingDB	50189252
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
15630	Delta-type opioid receptor	P41143	OPRD1	Homo sapiens (Human)	372
15632	Kappa-type opioid receptor	P41144	OPRK1	Cavia porcellus (Guinea pig)	380
15633	Mu-type opioid receptor	P97266	OPRM1	Cavia porcellus (Guinea pig)	98
15634	Nociceptin receptor	P47748	OPRL1	Cavia porcellus (Guinea pig)	370

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