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	compound 36j
Molecular formula	C22H24ClN5O3S
IUPAC name	3-chloro-4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
Molecular weight	473.976
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	4.1
Synonyms	BDBM50344511 compound 36j [PMID: 21536438] SCHEMBL12320001 CHEMBL1778248 D02KIM 3-chloro-4-(6-((1S,5S)-8-(cyclopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yloxy)-5-methylpyrimidin-4-ylamino)benzonitrile GTPL5755 3-chloro-4-[(6-{[(1S,5S)-8-(cyclopropanesulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}-5-methylpyrimidin-4-yl)amino]benzonitrile [ Show all ]
Inchi Key	JONDVPWMQDOELC-HOTGVXAUSA-N
Inchi ID	InChI=1S/C22H24ClN5O3S/c1-13-21(27-20-7-2-14(11-24)8-19(20)23)25-12-26-22(13)31-17-9-15-3-4-16(10-17)28(15)32(29,30)18-5-6-18/h2,7-8,12,15-18H,3-6,9-10H2,1H3,(H,25,26,27)/t15-,16-/m0/s1
PubChem CID	54587590
ChEMBL	N/A
IUPHAR	5755
BindingDB	50344511
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
156053	Glucose-dependent insulinotropic receptor	Q8TDV5	GPR119	Homo sapiens (Human)	335
156054	Glucose-dependent insulinotropic receptor	Q7TQP3	Gpr119	Mus musculus (Mouse)	335

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