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	CHEMBL2048965
Molecular formula	C21H33NO5
IUPAC name	N-butyl-N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]butan-1-amine;oxalic acid
Molecular weight	379.497
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	None
Synonyms	N/A
Inchi Key	BUGANUQTSIOQSA-RSGUCCNWSA-N
Inchi ID	InChI=1S/C19H31NO.C2H2O4/c1-3-5-14-20(15-6-4-2)16-18-21-17-10-13-19-11-8-7-9-12-19;3-1(4)2(5)6/h7-13H,3-6,14-18H2,1-2H3;(H,3,4)(H,5,6)/b13-10+;
PubChem CID	70696701
ChEMBL	CHEMBL2048965
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	Partition coefficient log P of this ligand is not available.

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
32985	Delta-type opioid receptor	P33533	Oprd1	Rattus norvegicus (Rat)	372
32986	Kappa-type opioid receptor	P34975	Oprk1	Rattus norvegicus (Rat)	380
32987	Mu-type opioid receptor	P33535	Oprm1	Rattus norvegicus (Rat)	398

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