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	CHEMBL1784075
Molecular formula	C18H10N6OS2
IUPAC name	5-(1,3-benzothiazol-5-yl)-13-(prop-2-ynylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
Molecular weight	390.439
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	3.3
Synonyms	BDBM50345927 SCHEMBL8244165 3-Benzothiazol-5-yl-9-prop-2-ynylamino-3H-thieno[2,3-d:4,5-d'']dipyrimidin-4-one
Inchi Key	CKBJXWGBCBLAAX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H10N6OS2/c1-2-5-19-16-13-14-15(27-17(13)21-7-20-16)18(25)24(8-22-14)10-3-4-12-11(6-10)23-9-26-12/h1,3-4,6-9H,5H2,(H,19,20,21)
PubChem CID	54584892
ChEMBL	CHEMBL1784075
IUPHAR	N/A
BindingDB	50345927
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
43878	Metabotropic glutamate receptor 1	P23385	Grm1	Rattus norvegicus (Rat)	1199
43879	Metabotropic glutamate receptor 1	Q13255	GRM1	Homo sapiens (Human)	1194
43877	Metabotropic glutamate receptor 5	P41594	GRM5	Homo sapiens (Human)	1212

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