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	CHEMBL2181544
Molecular formula	C25H28O4
IUPAC name	7-(1-butylcyclopentyl)-5-hydroxy-3-[(2-hydroxyphenyl)methyl]chromen-2-one
Molecular weight	392.495
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	7.3
Synonyms	BDBM50398216
Inchi Key	XMUYRWBIWMWOQG-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H28O4/c1-2-3-10-25(11-6-7-12-25)19-15-22(27)20-14-18(24(28)29-23(20)16-19)13-17-8-4-5-9-21(17)26/h4-5,8-9,14-16,26-27H,2-3,6-7,10-13H2,1H3
PubChem CID	70678238
ChEMBL	CHEMBL2181544
IUPHAR	N/A
BindingDB	50398216
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
395921	Cannabinoid receptor 1	P21554	CNR1	Homo sapiens (Human)	472
395923	Cannabinoid receptor 2	P34972	CNR2	Homo sapiens (Human)	360
395924	G-protein coupled receptor 55	Q9Y2T6	GPR55	Homo sapiens (Human)	319
395922	N-arachidonyl glycine receptor	Q14330	GPR18	Homo sapiens (Human)	331

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