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	CHEMBL3827209
Molecular formula	C27H35NO5S
IUPAC name	(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[[2-methyl-1-(4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
Molecular weight	485.639
Hydrogen bond acceptor	7
Hydrogen bond donor	3
XlogP	1.3
Synonyms	BDBM50190150 SCHEMBL18167643
Inchi Key	BKJYABGDJXCRTG-XFRQHDKRSA-N
Inchi ID	InChI=1S/C27H35NO5S/c1-15-6-11-20(21-22-23(26(30)31)25(22)33-24(15)21)16(2)32-14-18(29)13-28-27(3,4)12-17-7-9-19(34-5)10-8-17/h6-11,16,18,22-23,25,28-29H,12-14H2,1-5H3,(H,30,31)/t16-,18-,22+,23+,25+/m1/s1
PubChem CID	122636704
ChEMBL	CHEMBL3827209
IUPHAR	N/A
BindingDB	50190150
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
522342	Extracellular calcium-sensing receptor	P41180	CASR	Homo sapiens (Human)	1078

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