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	CHEMBL95868
Molecular formula	C24H27NO5
IUPAC name	(1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-butylcyclopropane-1-carboxylic acid
Molecular weight	409.482
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	1.8
Synonyms	(1S,2S,3S)-2-[1-Amino-1-carboxy-2-(9H-xanthen-9-yl)-ethyl]-3-butyl-cyclopropanecarboxylic acid BDBM50072177
Inchi Key	SNDLXDNVZFYFQU-CHYAVIAWSA-N
Inchi ID	InChI=1S/C24H27NO5/c1-2-3-8-16-20(22(26)27)21(16)24(25,23(28)29)13-17-14-9-4-6-11-18(14)30-19-12-7-5-10-15(17)19/h4-7,9-12,16-17,20-21H,2-3,8,13,25H2,1H3,(H,26,27)(H,28,29)/t16-,20+,21+,24?/m1/s1
PubChem CID	44328753
ChEMBL	CHEMBL95868
IUPHAR	N/A
BindingDB	50072177
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
318417	Metabotropic glutamate receptor 1	Q13255	GRM1	Homo sapiens (Human)	1194
318419	Metabotropic glutamate receptor 2	P31421	Grm2	Rattus norvegicus (Rat)	872
318415	Metabotropic glutamate receptor 3	P31422	Grm3	Rattus norvegicus (Rat)	879
318413	Metabotropic glutamate receptor 4	Q14833	GRM4	Homo sapiens (Human)	912
318416	Metabotropic glutamate receptor 5	P41594	GRM5	Homo sapiens (Human)	1212
318414	Metabotropic glutamate receptor 7	Q14831	GRM7	Homo sapiens (Human)	915
318418	Metabotropic glutamate receptor 8	O00222	GRM8	Homo sapiens (Human)	908

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