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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

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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

Name316173-57-6
Molecular formulaC20H19N7O2
IUPAC name4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
Molecular weight389.419
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP2.7
SynonymsSCH 442416
SCH-442416
UNII-ZMC4G1W59S
2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SCH442416
[ Show all ]
Inchi KeyAEULVFLPCJOBCE-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)
PubChem CID10668061
ChEMBLCHEMBL136689
IUPHAR3283
BindingDB50094037
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
INH1111.0 nMPMID21214204ChEMBL
Inhibition35.0 %PMID21185184ChEMBL
Inhibition38.4 %PMID20801028ChEMBL
Ki1.1 nMPMID24972108BindingDB
Ki1.111 nMPMID24972108ChEMBL
Ki1110.0 nMPMID16518376IUPHAR
Ki1111.0 nMPMID20937560, PMID11087559BindingDB,ChEMBL

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