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	SMR000180629
Molecular formula	C20H16N2OS
IUPAC name	3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one
Molecular weight	332.421
Hydrogen bond acceptor	3
Hydrogen bond donor	0
XlogP	4.4
Synonyms	3-(1,3-benzothiazol-2-yl)-1-(4-methylbenzyl)-2-pyridone BDBM41682 MolPort-002-850-894 3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one cid_1472015 10J-324S AC1LSVAC MCULE-7554647408 3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]-1,2-dihydropyridin-2-one HMS2405A06 3-(1,3-benzothiazol-2-yl)-1-(4-methylbenzyl)-2(1H)-pyridinone AKOS005074999 MLS000327636 3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]-2-pyridinone CHEMBL1582179 ZINC1383359 860609-20-7 KS-00002XLH [ Show all ]
Inchi Key	DCDKMESAFQTANT-UHFFFAOYSA-N
Inchi ID	InChI=1S/C20H16N2OS/c1-14-8-10-15(11-9-14)13-22-12-4-5-16(20(22)23)19-21-17-6-2-3-7-18(17)24-19/h2-12H,13H2,1H3
PubChem CID	1472015
ChEMBL	CHEMBL1582179
IUPHAR	N/A
BindingDB	41682
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
469880	Parathyroid hormone/parathyroid hormone-related peptide receptor	Q03431	PTH1R	Homo sapiens (Human)	593
56244	Sphingosine 1-phosphate receptor 2	O95136	S1PR2	Homo sapiens (Human)	353

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