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	CHEMBL3955519
Molecular formula	C21H26ClN5O4
IUPAC name	ethyl (1S,2R,3S,4R,5S)-4-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate
Molecular weight	447.92
Hydrogen bond acceptor	8
Hydrogen bond donor	3
XlogP	2.4
Synonyms	BDBM50199462
Inchi Key	IRHYVDDJDDMRKD-QNEDUEMWSA-N
Inchi ID	InChI=1S/C21H26ClN5O4/c1-2-31-19(30)21-7-11(21)14(15(28)16(21)29)27-8-23-13-17(25-20(22)26-18(13)27)24-12(9-3-4-9)10-5-6-10/h8-12,14-16,28-29H,2-7H2,1H3,(H,24,25,26)/t11-,14-,15+,16+,21+/m1/s1
PubChem CID	134143752
ChEMBL	CHEMBL3955519
IUPHAR	N/A
BindingDB	50199462
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
549652	5-hydroxytryptamine receptor 1A	P08908	HTR1A	Homo sapiens (Human)	422
549656	5-hydroxytryptamine receptor 1B	P28222	HTR1B	Homo sapiens (Human)	390
549651	5-hydroxytryptamine receptor 1D	P28221	HTR1D	Homo sapiens (Human)	377
549654	5-hydroxytryptamine receptor 1E	P28566	HTR1E	Homo sapiens (Human)	365
549650	5-hydroxytryptamine receptor 2A	P28223	HTR2A	Homo sapiens (Human)	471
549644	5-hydroxytryptamine receptor 2B	P41595	HTR2B	Homo sapiens (Human)	481
549646	5-hydroxytryptamine receptor 2C	P28335	HTR2C	Homo sapiens (Human)	458
549645	5-hydroxytryptamine receptor 4	Q13639	HTR4	Homo sapiens (Human)	388
549643	5-hydroxytryptamine receptor 5A	P47898	HTR5A	Homo sapiens (Human)	357
549647	5-hydroxytryptamine receptor 6	P50406	HTR6	Homo sapiens (Human)	440
549655	5-hydroxytryptamine receptor 7	P34969	HTR7	Homo sapiens (Human)	479
549653	Adenosine receptor A1	P30542	ADORA1	Homo sapiens (Human)	326
549648	Adenosine receptor A2a	P29274	ADORA2A	Homo sapiens (Human)	412
549649	Adenosine receptor A3	Q61618	Adora3	Mus musculus (Mouse)	319

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