Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●D-I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●D-QUARK ●DRfold ●DRfold2 ●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 ●TCRfinder

●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 ●DeepMSA2 ●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:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

GPCR

Name	Adenosine receptor A1
Species	Rattus norvegicus (Rat)
Gene	Adora1
Synonym	A1 receptor A1-AR A1R adenosine receptor A1 RDC7
Disease	N/A for non-human GPCRs
Length	326
Amino acid sequence	MPPYISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTQRRAAVAIAGCWILSLVVGLTPMFGWNNLSVVEQDWRANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCQKPSILIYIAIFLTHGNSAMNPIVYAFRIHKFRVTFLKIWNDHFRCQPKPPIDEDLPEEKAED
UniProt	P25099
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL318
IUPHAR	18
DrugBank	N/A

Ligand

Name	2'-Amino-2'-deoxyadenosine
Molecular formula	C10H14N6O3
IUPAC name	(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Molecular weight	266.261
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	-1.3
Synonyms	2-Amino-2-deoxyadenosine 9-(2-Amino-2-deoxyfuranosyl)adenine AK-54704 cid_100053 KS-00000Y8O X-1456 (2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol 10414-81-0 2AD ADENOSINE, 2'-AMINO,-2'-DEOXY AS-49373 DB-020372 NSC 324326 Adenosine,2'-amino-2'-deoxy- HG1019 ST24038316 2-AMINO-ADENOSINE AB0088000 AKOS016003830 CQKMBZHLOYVGHW-QYYRPYCUSA-N MFCD06657636 ZINC53204366 (2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol 2''-AMINO-2''-DEOXYADENOSINE 4-Amino-5-(6-amino-purin-9-yl)-2-hydroxymethyl-tetrahydro-furan-3-ol ADENOSINE, 2'-AMINO,-2'-DEOXY- AX8070770 DB04102 NSC324326 2'-Deoxy-2'-aminoadenosine 9-(2-amino-2-deoxy-\|A-d-ribofuranosyl)-adenine AJ-112194 CHEMBL133809 KB-19622 TC-152794 (2R,3S,4R,5R)-4-amino-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol 0963AA 2-NH2-dA AC1L9L0O ANW-64049 CTK4A2778 MolPort-023-331-530 2'-amino-2'-deoxy-d-adenosine 414A810 Adenosine, 2'-amino-2'-deoxy- BDBM50106536 FT-0774323 SCHEMBL598130 [ Show all ]
Inchi Key	CQKMBZHLOYVGHW-QYYRPYCUSA-N
Inchi ID	InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1
PubChem CID	447594
ChEMBL	CHEMBL133809
IUPHAR	N/A
BindingDB	50106536
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	<10.0 nM	PMID11708915	BindingDB,ChEMBL

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