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	CHEMBL22355
Molecular formula	C21H17N7O5
IUPAC name	(2R)-5-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]-1,3-benzodioxole-2-carboxylic acid
Molecular weight	447.411
Hydrogen bond acceptor	10
Hydrogen bond donor	2
XlogP	2.2
Synonyms	2-(2-Furyl)-6-[3-(2beta-carboxy-1,3-benzodioxole-5-yl)propyl]-6H-1,3,3a,5,6,7-hexaaza-as-indacene-4-amine BDBM50108026 5-[3-(5-Amino-2-furan-2-yl-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)-propyl]-benzo[1,3]dioxole-2-carboxylic acid
Inchi Key	AFOOOKGSRGDTCL-HXUWFJFHSA-N
Inchi ID	InChI=1S/C21H17N7O5/c22-21-25-17-12(18-24-16(26-28(18)21)14-4-2-8-31-14)10-23-27(17)7-1-3-11-5-6-13-15(9-11)33-20(32-13)19(29)30/h2,4-6,8-10,20H,1,3,7H2,(H2,22,25)(H,29,30)/t20-/m1/s1
PubChem CID	44457922
ChEMBL	CHEMBL22355
IUPHAR	N/A
BindingDB	50108026
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
4354	Adenosine receptor A1	P30542	ADORA1	Homo sapiens (Human)	326
4357	Adenosine receptor A2a	P29274	ADORA2A	Homo sapiens (Human)	412
4356	Adenosine receptor A2b	P29275	ADORA2B	Homo sapiens (Human)	332
4355	Adenosine receptor A3	P0DMS8	ADORA3	Homo sapiens (Human)	318

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