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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

NameCHEMBL573125
Molecular formulaC28H31ClN6O5
IUPAC namemethyl 7-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-5-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl]purin-2-yl]hept-6-ynoate
Molecular weight567.043
Hydrogen bond acceptor9
Hydrogen bond donor4
XlogP2.5
SynonymsBDBM50300286
(1''S, 2''R, 3''S, 4''S, 5''S)-4''-[6-(3-Chlorobenzylamino)-2-(6-methoxycarbonyl)-1-hexynyl)-9-yl]-2'',3''-dihydroxybicyclo[3.1.0]hexane-1''-carboxylic acid N-methylamide
Inchi KeyAANUKDYJZPKTKN-HRKXUHDCSA-N
Inchi IDInChI=1S/C28H31ClN6O5/c1-30-27(39)28-13-18(28)22(23(37)24(28)38)35-15-32-21-25(31-14-16-8-7-9-17(29)12-16)33-19(34-26(21)35)10-5-3-4-6-11-20(36)40-2/h7-9,12,15,18,22-24,37-38H,3-4,6,11,13-14H2,1-2H3,(H,30,39)(H,31,33,34)/t18-,22-,23+,24+,28-/m1/s1
PubChem CID45483959
ChEMBLCHEMBL573125
IUPHARN/A
BindingDB50300286
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Experimental Data

ParameterValueReferenceDatabase source
Inhibition20.0 %PMID19499950ChEMBL

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