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GPCR

NameAdenosine receptor A1
SpeciesBos taurus (Bovine)
GeneADORA1
SynonymN/A
DiseaseN/A for non-human GPCRs
Length326
Amino acid sequenceMPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPRTYFHTCLKVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTPRRAVVAITGCWILSFVVGLTPMFGWNNLSAVERDWLANGSVGEPVIECQFEKVISMEYMVYFNFFVWVLPPLLLMVLIYMEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHMPRILIYIAIFLSHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPVDEDAPAERPDD
UniProtP28190
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL4975
IUPHARN/A
DrugBankN/A

Ligand

NameXanthine amine congener
Molecular formulaC21H28N6O4
IUPAC nameN-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Molecular weight428.493
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP2.7
Synonyms3,7-diethyl-9-(4-(N-2-aminoethylcarboxamidomethoxy))phenylxanthine
96865-92-8
CTK8G3788
L000963
N-(2-aminoethyl)-2-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy)acetamide
[ Show all ]
Inchi KeyFIQGIOAELHTLHM-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
PubChem CID5697
ChEMBLCHEMBL273094
IUPHAR404, 432
BindingDB50207816
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki0.03 nMPMID2067592PDSP,BindingDB
Ki0.08 nMPMID2825043PDSP,BindingDB
Ki0.2 nMPMID2825043PDSP,BindingDB
Ki0.3 nMPMID2709373BindingDB
Ki0.3 nMPMID2709373ChEMBL
Ki1.3 nMPMID10956189, PMID12383013BindingDB,ChEMBL

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