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:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Cannabinoid receptor 1
Species	Rattus norvegicus (Rat)
Gene	Cnr1
Synonym	SKR6R Neuronal cannabinoid receptor Central cannabinoid receptor CB1R CB1 receptor CB1 CB-R Cann7 Cann6 Brain-type cannabinoid receptor THC receptor [ Show all ]
Disease	N/A for non-human GPCRs
Length	473
Amino acid sequence	MKSILDGLADTTFRTITTDLLYVGSNDIQYEDIKGDMASKLGYFPQKFPLTSFRGSPFQEKMTAGDNSPLVPAGDTTNITEFYNKSLSSFKENEENIQCGENFMDMECFMILNPSQQLAIAVLSLTLGTFTVLENLLVLCVILHSRSLRCRPSYHFIGSLAVADLLGSVIFVYSFVDFHVFHRKDSPNVFLFKLGGVTASFTASVGSLFLTAIDRYISIHRPLAYKRIVTRPKAVVAFCLMWTIAIVIAVLPLLGWNCKKLQSVCSDIFPLIDETYLMFWIGVTSVLLLFIVYAYMYILWKAHSHAVRMIQRGTQKSIIIHTSEDGKVQVTRPDQARMDIRLAKTLVLILVVLIICWGPLLAIMVYDVFGKMNKLIKTVFAFCSMLCLLNSTVNPIIYALRSKDLRHAFRSMFPSCEGTAQPLDNSMGDSDCLHKHANNTASMHRAAESCIKSTVKIAKVTMSVSTDTSAEAL
UniProt	P20272
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL3571
IUPHAR	56
DrugBank	N/A

Ligand

Name	cannabidiol
Molecular formula	C21H30O2
IUPAC name	2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
Molecular weight	314.469
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	6.5
Synonyms	2-(3-methyl-6-prop-1-en-2-yl-1-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol 3556-78-3 BDBM50121429 Cannabidiol solution, 1.0 mg/mL in methanol, analytical standard, for drug analysis D0O1UZ Epidiolex (TN) UNII-19GBJ60SN5 1,3-Benzenediol, 2-(3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-, (1R-trans)- 2-(6-Isopropenyl-3-methyl-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol (Cannabidiol) cannabidiolum QHMBSVQNZZTUGM-ZWKOTPCHSA-N ZYN002 (-)-CBD 1,3-Benzenediol,2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl- 19GBJ60SN5 2-[3-Methyl-6-(methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-1,3-benzenediol AC1LD8G2 Cannabidiol solution delta1(2)-trans-Cannabidiol Resorcinol, 2-p-mentha-1,8-dien-3-yl-5-pentyl-, trans-(-)- (8CI) (1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydrobiphenyl-2,6-diol 2-(6-Isopropenyl-3-methyl-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol # BDBM50318484 Cannabidiol solution, ~10 mg/mL in ethanol, analytical standard, for drug analysis D1(2)-trans-Cannabidiol GTPL4150 UNII-K4H93P747O component QHMBSVQNZZTUGM-ZWKOTPCHSA-N (-)-Cannabidiol 1,3-benzenediol, 2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl- 2-[(1R,6R)-3-methyl-6-prop-1-en-2-yl-1-cyclohex-2-enyl]-5-pentylbenzene-1,3-diol Cannabidiol (7CI) CBD DB09061 Resorcinol, 2-p-mentha-1,8-dien-3-yl-5-pentyl-, (+-)- (-)-trans-2-p-Mentha-1,8-dien-3-yl-5-pentylresorcinol 13956-29-1 2-((1R,6R)-6-Isopropenyl-3-methyl-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol 20547-66-4 AKOS032948358 Cannabidiol solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material CHEMBL190461 Epidiolex SCHEMBL119679 (3R,4R)-2-p-mentha-1,8-dien-3-yl-5-pentylresorcinol 2-(6-Isopropenyl-3-methyl-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol 4CN-1161 C07578 Cannabidiol [USAN] D10915 GWP42003-P ZINC4097406 (-)-Cannabidiol 1.0 mg/ml in Methanol 1,3-Benzenediol, 2-[3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl-, (1R-trans)- 18436-46-9 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol 521-37-9 Cannabidiol (USAN/INN) CHEBI:69478 Delta(1(2))-trans-cannabidiol Resorcinol, 2-p-mentha-1,8-dien-3-yl-5-pentyl-, (-)-(E)- (-)-trans-Cannabidiol [ Show all ]
Inchi Key	QHMBSVQNZZTUGM-ZWKOTPCHSA-N
Inchi ID	InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
PubChem CID	644019
ChEMBL	CHEMBL190461
IUPHAR	4150
BindingDB	50121429, 50318484
DrugBank	DB09061
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
Ki	<10000.0 nM	PMID27096053, PMID16451075	BindingDB,ChEMBL
Ki	1265.0 nM	PMID12443781	BindingDB,ChEMBL

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