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	CHEMBL609525
Molecular formula	C28H36N8O6S
IUPAC name	(2S,3S,4R)-5-[6-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Molecular weight	612.706
Hydrogen bond acceptor	12
Hydrogen bond donor	5
XlogP	1.9
Synonyms	BDBM50366542
Inchi Key	DXKGEFIRDVVGKW-HJMQJNHMSA-N
Inchi ID	InChI=1S/C28H36N8O6S/c1-4-29-27(39)24-22(37)23(38)28(42-24)36-16-33-21-25(31-15-32-26(21)36)30-13-5-6-14-34-43(40,41)20-12-8-9-17-18(20)10-7-11-19(17)35(2)3/h7-12,15-16,22-24,28,34,37-38H,4-6,13-14H2,1-3H3,(H,29,39)(H,30,31,32)/t22-,23+,24-,28?/m0/s1
PubChem CID	46875953
ChEMBL	CHEMBL609525
IUPHAR	N/A
BindingDB	50366542
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons.

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
71368	Adenosine receptor A1	P25099	Adora1	Rattus norvegicus (Rat)	326
71367	Adenosine receptor A3	P28647	Adora3	Rattus norvegicus (Rat)	320

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