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	CHEMBL159189
Molecular formula	C26H43NO4
IUPAC name	[(2S,3R,4R,4aS,8aR)-3-[(1S)-1-acetyloxyethyl]-4-[(E)-2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl acetate
Molecular weight	433.633
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	5.5
Synonyms	Acetic acid (S)-1-{(1R,2R,3S,4aR,8aS)-3-acetoxymethyl-1-[(E)-2-((2R,6S)-1,6-dimethyl-piperidin-2-yl)-vinyl]-decahydro-naphthalen-2-yl}-ethyl ester BDBM50284321
Inchi Key	BSVCBQHCZRIFBJ-GQNHTAFJSA-N
Inchi ID	InChI=1S/C26H43NO4/c1-17-9-8-11-23(27(17)5)13-14-25-24-12-7-6-10-21(24)15-22(16-30-19(3)28)26(25)18(2)31-20(4)29/h13-14,17-18,21-26H,6-12,15-16H2,1-5H3/b14-13+/t17-,18-,21+,22+,23+,24-,25+,26-/m0/s1
PubChem CID	44373048
ChEMBL	CHEMBL159189
IUPHAR	N/A
BindingDB	50284321
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

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
32035	Muscarinic acetylcholine receptor M1	P11229	CHRM1	Homo sapiens (Human)	460
32036	Muscarinic acetylcholine receptor M2	P10980	Chrm2	Rattus norvegicus (Rat)	466

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