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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

NameCHEMBL589513
Molecular formulaC43H56ClN11O7S
IUPAC name(1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-[5-oxo-5-[2-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]ethylamino]pent-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight906.501
Hydrogen bond acceptor12
Hydrogen bond donor9
XlogP1.2
SynonymsBDBM50309795
(1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-(5-oxo-5-(2-(6-(5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanamido)ethylamino)pent-1-ynyl)-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Inchi KeyAHJQRNYCTYLVOX-QAWYQWHFSA-N
Inchi IDInChI=1S/C43H56ClN11O7S/c1-45-41(61)43-21-27(43)36(37(59)38(43)60)55-24-50-35-39(49-22-25-10-9-11-26(44)20-25)52-30(53-40(35)55)13-5-7-16-33(58)48-19-18-47-32(57)14-3-2-8-17-46-31(56)15-6-4-12-29-34-28(23-63-29)51-42(62)54-34/h9-11,20,24,27-29,34,36-38,59-60H,2-4,6-8,12,14-19,21-23H2,1H3,(H,45,61)(H,46,56)(H,47,57)(H,48,58)(H,49,52,53)(H2,51,54,62)/t27-,28?,29?,34?,36-,37+,38+,43+/m1/s1
PubChem CID46231333
ChEMBLCHEMBL589513
IUPHARN/A
BindingDB50309795
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Inhibition12.0 %PMID20036562ChEMBL

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