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	CHEMBL3354959
Molecular formula	C20H21F2N3O2
IUPAC name	(2R,4R)-9-(2,4-difluorophenyl)-N-(oxan-4-ylmethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
Molecular weight	373.404
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	2.8
Synonyms	BDBM50040986
Inchi Key	BIMFLDLUJSAALT-TZMCWYRMSA-N
Inchi ID	InChI=1S/C20H21F2N3O2/c21-13-1-2-17(16(22)9-13)25-19-14-7-12(14)8-15(19)18(24-25)20(26)23-10-11-3-5-27-6-4-11/h1-2,9,11-12,14H,3-8,10H2,(H,23,26)/t12-,14-/m1/s1
PubChem CID	118720569
ChEMBL	CHEMBL3354959
IUPHAR	N/A
BindingDB	50040986
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
442631	Cannabinoid receptor 1	P21554	CNR1	Homo sapiens (Human)	472
442634	Cannabinoid receptor 1	P20272	Cnr1	Rattus norvegicus (Rat)	473
442632	Cannabinoid receptor 2	P34972	CNR2	Homo sapiens (Human)	360
442633	Cannabinoid receptor 2	Q9QZN9	Cnr2	Rattus norvegicus (Rat)	360

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