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GPCR

NameAdenosine receptor A1
SpeciesHomo sapiens (Human)
GeneADORA1
SynonymRDC7
A1 receptor
A1-AR
A1R
adenosine receptor A1
DiseaseCardiac arrhythmias
Hypertension
Cardiac disease
Cognitive disorders
Diabetes
[ Show all ]
Length326
Amino acid sequenceMPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD
UniProtP30542
Protein Data Bank6d9h, 5n2s
GPCR-HGmod modelP30542
3D structure modelThis structure is from PDB ID 6d9h.
BioLiPBL0385576, BL0417675
Therapeutic Target DatabaseT88714, T92072
ChEMBLCHEMBL226
IUPHAR18
DrugBankBE0000013

Ligand

NameMRS 1754
Molecular formulaC26H26N6O4
IUPAC nameN-(4-cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Molecular weight486.532
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP4.9
SynonymsA2B adenosine receptor antagonists (oral, asthma/diabetes), Clinical Data
ATL-844
GTPL449
Lopac0_000729
N-(4-Cyano-phenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-phenoxy]-acetamide(MRS-1754)
[ Show all ]
Inchi KeyAJBBEYXFRYFVNM-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)
PubChem CID6603931
ChEMBLCHEMBL273807
IUPHAR449, 453
BindingDB50086170
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Experimental Data

ParameterValueReferenceDatabase source
Ki210.0 nMPMID15664822BindingDB,ChEMBL
Ki400.0 nMPMID16759111BindingDB,ChEMBL
Ki403.0 nMPMID10737749, PMID11906291BindingDB
Ki403.0 nMPMID10737749, PMID11906291, PMID22148859, PMID20537438, PMID19569717BindingDB,IUPHAR,ChEMBL
Ki407.38 nMPMID16392813BindingDB,ChEMBL
kon136500.0 Ms-1DOI: http://dx.doi.org/10.6019/CHEMBL3885741ChEMBL
k_off0.003472 s-1DOI: http://dx.doi.org/10.6019/CHEMBL3885741ChEMBL

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