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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

NameCHEMBL2064661
Molecular formulaC38H29ClN6O3
IUPAC name(1S,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-pyren-1-ylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight653.139
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP6.2
SynonymsMRS-5704
SCHEMBL10322174
BDBM50389129
Inchi KeyVNRPOGNOYODSAV-DIRPZVPLSA-N
Inchi IDInChI=1S/C38H29ClN6O3/c1-40-37(48)38-17-27(38)32(33(46)34(38)47)45-19-42-31-35(41-18-20-4-2-7-25(39)16-20)43-28(44-36(31)45)15-13-21-8-9-24-11-10-22-5-3-6-23-12-14-26(21)30(24)29(22)23/h2-12,14,16,19,27,32-34,46-47H,17-18H2,1H3,(H,40,48)(H,41,43,44)/t27-,32-,33+,34+,38+/m1/s1
PubChem CID57523252
ChEMBLCHEMBL2064661
IUPHARN/A
BindingDB50389129
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Experimental Data

ParameterValueReferenceDatabase source
Inhibition8.0 %PMID22559880ChEMBL

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