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	CHEMBL442926
Molecular formula	C36H36N2O6
IUPAC name	(6aR)-2-[2-[[(6aR)-10,11-dihydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]oxy]ethoxy]-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
Molecular weight	592.692
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	4.8
Synonyms	1,2-Bis-[R-(-)-apomorphine-2'-oxy]ethane 1,2-Bis-[R-(-)-apomorphine-2''-oxy]ethane BDBM50251330 D0V3DO
Inchi Key	KWKONXOZQQYOJW-VSGBNLITSA-N
Inchi ID	InChI=1S/C36H36N2O6/c1-37-9-7-21-13-23(17-25-31(21)27(37)15-19-3-5-29(39)35(41)33(19)25)43-11-12-44-24-14-22-8-10-38(2)28-16-20-4-6-30(40)36(42)34(20)26(18-24)32(22)28/h3-6,13-14,17-18,27-28,39-42H,7-12,15-16H2,1-2H3/t27-,28-/m1/s1
PubChem CID	44567597
ChEMBL	CHEMBL442926
IUPHAR	N/A
BindingDB	50251330
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

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
179916	D(1A) dopamine receptor	Q61616	Drd1	Mus musculus (Mouse)	446
179915	D(2) dopamine receptor	P61169	Drd2	Rattus norvegicus (Rat)	444

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