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	CHEMBL539760
Molecular formula	C13H15N3O6
IUPAC name	(2R,4R)-4-amino-1-[(3-nitrophenyl)methyl]pyrrolidine-2,4-dicarboxylic acid
Molecular weight	309.278
Hydrogen bond acceptor	8
Hydrogen bond donor	3
XlogP	-4.7
Synonyms	(2R)-1-(3-Nitrobenzyl)-4-aminopyrrolidine-2beta,4alpha-dicarboxylic acid BDBM50102125 (2R,4R)-4-amino-1-(3-nitrobenzyl)pyrrolidine-2,4-dicarboxylic acid dihydrochloride CHEMBL1189910
Inchi Key	JKNQVGYOGNQKRM-ZWNOBZJWSA-N
Inchi ID	InChI=1S/C13H15N3O6/c14-13(12(19)20)5-10(11(17)18)15(7-13)6-8-2-1-3-9(4-8)16(21)22/h1-4,10H,5-7,14H2,(H,17,18)(H,19,20)/t10-,13-/m1/s1
PubChem CID	10385210
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50102125
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
460611	Metabotropic glutamate receptor 2	P31421	Grm2	Rattus norvegicus (Rat)	872
153177	Metabotropic glutamate receptor 3	P31422	Grm3	Rattus norvegicus (Rat)	879
562102	Metabotropic glutamate receptor 6	P35349	Grm6	Rattus norvegicus (Rat)	871

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