Zhang Lab

University of Michigan

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 ●DMFold ●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	MLS-0061481.0001
Molecular formula	C18H20N4O2S
IUPAC name	3-methyl-8-(3-phenylpropylsulfanyl)-7-prop-2-enylpurine-2,6-dione
Molecular weight	356.444
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.3
Synonyms	BDBM65734 MCULE-7879739997 SR-01000506583-1 3-methyl-8-[(3-phenylpropyl)sulfanyl]-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione cid_2989653 MLS000100709 Z223843964 HMS2239K15 SMR000017225 3-methyl-8-(3-phenylpropylthio)-7-prop-2-enyl-1,3,7-trihydropurine-2,6-dione AC1MGPFN ST51071738 3-methyl-8-[(3-phenylpropyl)sulfanyl]-7-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione EU-0047744 MolPort-000-822-693 ZINC12647926 3-methyl-8-(3-phenylpropylsulfanyl)-7-prop-2-enyl-purine-2,6-dione 7-allyl-3-methyl-8-((3-phenylpropyl)thio)-1H-purine-2,6(3H,7H)-dione HMS3368I09 SR-01000506583 3-methyl-8-(3-phenylpropylthio)-7-prop-2-enylpurine-2,6-dione AKOS001299093 CHEMBL1468879 MLS-0061481.0002 STL297554 313470-39-2 F0381-3051 MolPort-002-302-517 3-methyl-8-(3-phenylpropylsulfanyl)-7-prop-2-enylpurine-2,6-dione 7-allyl-3-methyl-8-(3-phenylpropylthio)xanthine [ Show all ]
Inchi Key	BYDCIBXURIFARK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H20N4O2S/c1-3-11-22-14-15(21(2)17(24)20-16(14)23)19-18(22)25-12-7-10-13-8-5-4-6-9-13/h3-6,8-9H,1,7,10-12H2,2H3,(H,20,23,24)
PubChem CID	2989653
ChEMBL	CHEMBL1468879
IUPHAR	N/A
BindingDB	65734
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
35694	G-protein coupled receptor 35	Q9HC97	GPR35	Homo sapiens (Human)	309
35695	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218