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	CHEMBL3977508
Molecular formula	C18H17Cl2N3O5S
IUPAC name	(1R,2R,3S,4S,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-4-(1H-imidazol-2-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
Molecular weight	458.31
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	-0.5
Synonyms	BDBM50204268 SCHEMBL8831778
Inchi Key	AAQAEWBPCIXLCR-WCPNNMOOSA-N
Inchi ID	InChI=1S/C18H17Cl2N3O5S/c19-8-2-1-7(5-9(8)20)6-28-14-13(29-17-22-3-4-23-17)10-11(15(24)25)12(10)18(14,21)16(26)27/h1-5,10-14H,6,21H2,(H,22,23)(H,24,25)(H,26,27)/t10-,11-,12-,13-,14+,18+/m0/s1
PubChem CID	67705326
ChEMBL	CHEMBL3977508
IUPHAR	N/A
BindingDB	50204268
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
535924	Metabotropic glutamate receptor 2	Q14416	GRM2	Homo sapiens (Human)	872
535925	Metabotropic glutamate receptor 3	Q14832	GRM3	Homo sapiens (Human)	879

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