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	Cgs 15943
Molecular formula	C13H8ClN5O
IUPAC name	9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
Molecular weight	285.691
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	2.5
Synonyms	Tox21_500324 9-chloro-2-(furan-2-yl)[1,2,4]triazolo[1,5-c]quinazolin-5-amine AKOS015906465 CCG-100792 HMS2051C13 Lopac0_000324 NCGC00015193-01 NCGC00025264-02 SCHEMBL1906971 9-Chloro-2-(2-furanyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-amine 9-Chloro-2-(2-furanyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine [1,2,4]Triazolo[1,5-c]quinazolin-5-amine,9-chloro-2-(2-furanyl)- 9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-ylamine(CGS 15943) B6835 CGS-15943 CTK4A3171 HMS3393C13 MLS000758223 NCGC00015193-04 NCGC00261009-01 (1,2,4)Triazolo(1,5-c)quinazolin-5-amine, 9-chloro-2-(2-furanyl)- SR-01000075210 SYN5006 9-chloro-2-(2-furyl)[1,2,4]triazolo[1,5-c]quinazolin-5-amine AC1Q3MS4 BRD-K49049886-001-03-8 CHEBI:131351 EU-0100324 L000176 MSJODEOZODDVGW-UHFFFAOYSA-N NCGC00015193-07 PDSP2_001076 ZINC3872013 9-chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine AOB33765 CHEMBL16687 HMS3261A09 LP00324 NCGC00015193-02 NCGC00025264-03 SCHEMBL3844736 9-chloro-2-(2-furanyl)-1,2,4-triazolo[1.5-c]quinazolin-5-amine 9-chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine [9-chloro-2-(furan-2-yl)-4H-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-amine 9-Chloro-[1,2,4]triazolo[1,5-c]quinazolin-5-ylamine(CGS 15943) BDBM50004566 CGS-15943, solid D0Q6WX I14-22041 MLS001423961 NCGC00015193-05 Nonnucleoside analog, 4 SR-01000075210-1 Tocris-1699 9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine ACMC-20ddlj C-199 CHEBI:92849 GTPL384 Lopac-C-199 NC00042 NCGC00025264-01 SAM001246973 [1,2,4]Triazolo[1,5-c]quinazolin-5-amine, 9-chloro-2-(2-furanyl)- 9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-ylamine AS-16373 CGS 15943A CPD000449284 HMS3268O19 LS-184727 NCGC00015193-03 NCGC00025264-04 SMR000449284 9-chloro-2-(2-furanyl)-5,6-dihydro-1,2,4-triazolo (1,5-c)quinazolin-5-imine 9-chloro-2-(2-furyl)-5-imino-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazoline AC1L1E8T BN0142 CGS15943 DTXSID80146617 J-001205 MolPort-003-940-664 NCGC00015193-06 PDSP1_001092 104615-18-1 SR-01000075210-3 [ Show all ]
Inchi Key	MSJODEOZODDVGW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)
PubChem CID	2690
ChEMBL	CHEMBL16687
IUPHAR	384
BindingDB	50004566
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Kd	75.38 nM	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
Ki	3.5 nM	PMID9933143	PDSP,IUPHAR
Ki	4.4 nM	PMID11123985	BindingDB,ChEMBL
Ki	4.5 nM	PMID8863790	BindingDB,ChEMBL
kon	208100.0 Ms-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL
k_off	0.01569 s-1	DOI: http://dx.doi.org/10.6019/CHEMBL3885741	ChEMBL

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