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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

NameSCHEMBL246621
Molecular formulaC29H29N5O3S
IUPAC name3-[[3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-6-pyrrolidin-1-ylpyridin-2-yl]sulfanylmethyl]-N-ethylbenzamide
Molecular weight527.643
Hydrogen bond acceptor8
Hydrogen bond donor2
XlogP4.1
SynonymsCHEMBL3913385
BDBM191870
US9187428, 98
Inchi KeyAFDZAPUKPRXNJZ-UHFFFAOYSA-N
Inchi IDInChI=1S/C29H29N5O3S/c1-2-32-28(36)22-7-5-6-20(16-22)19-38-29-25(18-31)26(21-8-10-23(11-9-21)37-15-14-35)24(17-30)27(33-29)34-12-3-4-13-34/h5-11,16,35H,2-4,12-15,19H2,1H3,(H,32,36)
PubChem CID66631991
ChEMBLCHEMBL3913385
IUPHARN/A
BindingDB191870
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
EC500.3 nM, NoneBindingDB,ChEMBL

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