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	CHEMBL545264
Molecular formula	C19H29NO2
IUPAC name	(1R,3S)-3-cyclohexyl-1-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
Molecular weight	303.446
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	4.1
Synonyms	BDBM50008827 SCHEMBL9802436 3-Cyclohexyl-1-dimethylaminomethyl-6-methyl-isochroman-5-ol; hydrochloride CHEMBL1193797 (1R)-1alpha-(Dimethylaminomethyl)-3,4-dihydro-3alpha-cyclohexyl-6-methyl-1H-2-benzopyran-5-ol
Inchi Key	XJAIZZAVIKJXAV-ROUUACIJSA-N
Inchi ID	InChI=1S/C19H29NO2/c1-13-9-10-15-16(19(13)21)11-17(14-7-5-4-6-8-14)22-18(15)12-20(2)3/h9-10,14,17-18,21H,4-8,11-12H2,1-3H3/t17-,18-/m0/s1
PubChem CID	15711851
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50008827
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
569510	D(1) dopamine receptor	P35406		Carassius auratus (Goldfish)	363
393091	D(1A) dopamine receptor	P18901	Drd1	Rattus norvegicus (Rat)	446
393090	D(2) dopamine receptor	P61169	Drd2	Rattus norvegicus (Rat)	444

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