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	Jte 013
Molecular formula	C17H19Cl2N7O
IUPAC name	1-(2,6-dichloropyridin-4-yl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)amino]urea
Molecular weight	408.287
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	4.4
Synonyms	pyrazolopyridine analog ZINC13813291 AKOS024457073 HMS3650O12 s7182 1-(2,6-dichloropyridin-4-yl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)amino]urea BDBM50065628 D03MTM JTE013 N-(2,6-dichloropyridin-4-yl)-2-(4-isopropyl-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)hydrazinecarboxamide SR-01000946313-1 383150-41-2 C17H19Cl2N7O GTPL2917 RT-013426 AOB1935 CHEMBL1368758 KS-0000182M SCHEMBL5911940 BRD-K43330982-001-01-5 DTXSID60436982 NCGC00159556-01 SYN5010 CHEBI:92763 HMS3269A03 S1P2 Receptor Antagonist, JTE-013 1-(1,3-Dimethyl-4-isopropyl)-1H-pyrazolo[3,4-b]pyridin-6-yl)-4-(3,5-dichloro-4-pyridinyl)-semicarbazide AS-16377 CTK8F0047 JTE-013 MolPort-003-983-772 SR-01000946313 3-(2,6-dichloropyridin-4-yl)-1-[(1,3-dimethyl-4-propan-2-ylpyrazolo[4,5-e]pyridin-6-yl)amino]urea BS0101 EX-A2517 [ Show all ]
Inchi Key	RNSLRQNDXRSASX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
PubChem CID	10223146
ChEMBL	CHEMBL1368758
IUPHAR	2917
BindingDB	50065628
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
300782	Sphingosine 1-phosphate receptor 2	O95136	S1PR2	Homo sapiens (Human)	353
554759	Sphingosine 1-phosphate receptor 2	P47752	S1pr2	Rattus norvegicus (Rat)	352

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