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:

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	Homo sapiens (Human)
Gene	ADORA1
Synonym	RDC7 A1 receptor A1-AR A1R adenosine receptor A1
Disease	Cardiac arrhythmias Hypertension Cardiac disease Cognitive disorders Diabetes Fatigue; Orthostatic hypotension Glaucoma Heart failure Autoimmune diabetes Atrial fibrillation; Cardiac arrhythmias Atrial fibrillation Sepsis Renal failure Parkinson's disease Neuropathic pain Acute and chronic heart failure Multiple scierosis Hypertriglyceridemia Allergy Asthma Hyperlipidaemia [ Show all ]
Length	326
Amino acid sequence	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD
UniProt	P30542
Protein Data Bank	6d9h, 5n2s
GPCR-HGmod model	P30542
3D structure model	This structure is from PDB ID 6d9h.
BioLiP	BL0385576, BL0417675
Therapeutic Target Database	T88714, T92072
ChEMBL	CHEMBL226
IUPHAR	18
DrugBank	BE0000013

Ligand

Name	adenosine
Molecular formula	C10H13N5O4
IUPAC name	(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Molecular weight	267.245
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	-1.1
Synonyms	ANW-32994 9-beta-D-Ribofuranosidoadenine beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy- 9beta-D-ribofuranosyl-9H-Purin-6-amine Boniton AB00384349-11 CHEBI:16335 ACT02616 Adenine-9-beta-D-ribofuranoside (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol Adenocor 177030-94-3 Adenosine (JAN/USP) 30143-02-3 Adenosine, Pharmaceutical Secondary Standard; Certified Reference Material 4cki Adenosinum 6-Amino-9beta-D-ribofuranosyl-9H-purine SR 96225 TL8003749 DSSTox_GSID_22558 [U-14C]adenosine FT-0620931 KBio3_001296 MLS000069638 NCGC00023673-05 NSC755857 PubChem9306 SBI-0206673.P002 AT-11502 9-beta-delta-Arabinofuranosyladenine Bio1_000437 9beta-delta-Ribofuranosyladenine C00212 AC-27494 cid_191 Adenine 9-beta-D-arabinofuranoside adenine-9beta-delta-Ribofuranoside .beta.-D-Ribofuranoside, adenine-9 Adenosin 244769-76-4 Adenosine, 99+% 3H-adenosine Adenosine,(S) 5682-25-7 AJ-34020 9-.alpha.-D-Arabinofuranosyladenine SMR000058216 SR-05000001981-2 D06IAR TR-020367 EA6C60C2-6AFB-4264-A2F0-541373DB950E HMS2091G13 LS-15085 MolPort-001-838-229 NCGC00178869-03 OIRDTQYFTABQOQ-KQYNXXCUSA-N RP29523 9-.beta.-d-Ribofuranosyladenine beta-Adenosine 9-beta-delta-Ribofuranosyladenine bmse000061 A0152 CCG-38824 AC1Q1ID3 CTK1G9587 Adenine riboside (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol Adenocard (TN) 2gl0 Adenosine, European Pharmacopoeia (EP) Reference Standard 46946-45-6 adenosine-9-15N 6-Amino-9-beta-D-ribofuranosyl-9H-purine alpha-Adenosine Spectrum2_001257 ST2407911 DB00640 Z1741978458 Formycin A, from Streptomyces kaniharaensis, >=98% (HPLC) K72T3FS567 MFCD00005752 NCGC00023673-03 NSC-755857 Polyadenosine s1647 Arabinosyl-adenine 9-beta-D-Ribofuranosyl-9H-purin-6-amine beta-D-Ribofuranoside, adenine-9 9beta-D-Ribofuranosyladenine BR-77288 AB00384349_13 Ade-Rib Adenine-9-ss-D-ribofuranoside .beta.-D-Adenosine Adenoscan 1dgm Adenosine [USAN:BAN] 3axz Adenosine, United States Pharmacopeia (USP) Reference Standard 4ckj Adensoine 6-Amino-9beta-delta-ribofuranosyl-9H-purine SR-05000001981 Tox21_110891 DSSTox_RID_76628 GTPL2844 KS-0000010G MLS002153227 NCGC00023673-06 NSC7652 REGID_for_CID_60961 SCHEMBL731 9-.beta.-D-Ribofuranosidoadenine b-D-Adenosine 9-beta-delta-Ribofuranosidoadenine Bio1_000926 9H-Purin-6-amine, 9-.beta.-d-ribofuranosyl- CAS-58-61-7 AC-8229 cid_60961 Adenine 9-beta-D-arabinofuranoside (Vidarabine) adenine-D-ribose 1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-Ribofuranose Adenosin [German] Adenosine, >=99% 4-Aminopyrazolo[3,4-d]pyrimidine ribonucleoside adenosine-2-13C-N,1,3-15N3 58-61-7 AK-77288 SPBio_001194 SR-96225 DB-022408 UNII-K72T3FS567 EINECS 200-389-9 HMS2235E24 MCULE-7071766082 Myocol NSC 627048 Pallacor RTR-020367 9-?-D-Ribofuranosyl-9H-purin-6-amine beta-D-Adenosine 9-ss-D-Ribofuranosyladenine bmse000996 AB0012292 CCRIS 2557 AC1Q52XU D-Adenosine Adenine riboside, Adenine-9-beta-D-ribofuranoside (2R,3R,4S,5R)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol Adenocard, Adenosine 158749-77-0 Adenosine (Adenocard) 2ydo Adenosine, homopolymer 46969-16-8 adenosine-N-15N 6-Amino-9.beta.-D-ribofuranosyl-9H-purine AM83931 Spectrum3_000288 SUN-Y4001 DSSTox_CID_2558 ZINC2169830 FT-0082881 KB-47159 MFCD00065471 NCGC00023673-04 NSC627048 Polyriboadenosine Sandesin AS-12664 9-beta-D-Ribofuranosyladenine beta-delta-Adenosine 9beta-delta-ribofuranosyl-9H-Purin-6-amine BSPBio_001796 AB00384349_14 CHEMBL477 Adenin riboside adenine-9beta-D-Ribofuranoside .beta.-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy- Adenoscan (TN) 1odi Adenosine [USAN:USP:BAN] 3ay0 Adenosine, Vetec(TM) reagent grade, 98% 4pd9 AI3-52413 9-(beta-D-Arabinofuranosyl)adenine SR-05000001981-1 D00045 Tox21_110891_1 DTXSID1022558 HMS1920A13 KSC269K8P MLS006010946 NCGC00023673-07 Nucleocardyl RP29522 SDCCGMLS-0003108.P003 9-.beta.-D-Ribofuranosyl-9H-purin-6-amine BDBM14487 9-beta-delta-Ribofuranosyl-9H-purin-6-amine Bio1_001415 9H-Purin-6-amine, 9beta-D-ribofuranosyl- Caswell No. 010B AC1L1U8O CJ-07924 Adenine nucleoside (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol Adenocard 1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-delta-Ribofuranose Adenosina 2fqy Adenosine, BioReagent, suitable for cell culture 41547-82-4 adenosine-8-13C 6-Amino-9-.beta.-ribofuranosyl-9H-purine AKOS015888594 SPECTRUM1500107 ST009496 USAF CB-10 Epitope ID:140947 HSDB 7774 MEDR-640 N6-Methylado NSC 7652 Pharmakon1600-01500107 S-3476 [ Show all ]
Inchi Key	OIRDTQYFTABQOQ-KQYNXXCUSA-N
Inchi ID	InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
PubChem CID	60961
ChEMBL	CHEMBL477
IUPHAR	2844
BindingDB	14487
DrugBank	DB00640
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank
Activity	-66.4 %	PMID26756468	ChEMBL
Affinity constant	0.01 uM	PMID6279840	ChEMBL
EC50	39.0 nM	PMID22738238	BindingDB,ChEMBL
EC50	310.0 nM	PMID26356532, PMID21388809, PMID24164628, PMID20541935	BindingDB,ChEMBL
EC50	1410.0 nM	PMID22738238	BindingDB,ChEMBL
EC50	2511.89 nM	PMID26756468	ChEMBL
EC50	2512.0 nM	PMID26756468	BindingDB
Emax	91.4 %	PMID26756468	ChEMBL
IC50	2.3 nM	PMID26756468	BindingDB
IC50	2.344 nM	PMID26756468	ChEMBL
Ki	100.0 nM	PMID14662005	IUPHAR
log(activity)	0.9 -	PMID26756468	ChEMBL
pKA	4.6 -	PMID26756468	ChEMBL

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