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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

NameCHEMBL444550
Molecular formulaC18H20IN5O4
IUPAC name(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-[(3-iodophenyl)methylamino]purin-9-yl]-3-methyloxolane-3,4-diol
Molecular weight497.293
Hydrogen bond acceptor8
Hydrogen bond donor4
XlogP1.1
Synonyms5-Hydroxymethyl-2-[6-(3-iodo-benzylamino)-purin-9-yl]-3-methyl-tetrahydro-furan-3,4-diol
BDBM50162479
N-(3-Iodobenzyl)-2'-methyladenosine
205171-07-9
Adenosine, N-[(3-iodophenyl)methyl]-2'-C-methyl-
Inchi KeyFZQBZRYTXUBBLO-AXYPVASZSA-N
Inchi IDInChI=1S/C18H20IN5O4/c1-18(27)14(26)12(7-25)28-17(18)24-9-23-13-15(21-8-22-16(13)24)20-6-10-3-2-4-11(19)5-10/h2-5,8-9,12,14,17,25-27H,6-7H2,1H3,(H,20,21,22)/t12-,14-,17-,18-/m1/s1
PubChem CID10767601
ChEMBLCHEMBL444550
IUPHARN/A
BindingDB50162479
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki20.0 nMPMID9572897BindingDB
Ki20.1 nMPMID9572897ChEMBL
Ki50.0 nMPMID15743197BindingDB,ChEMBL
Ki85.0 nMPMID15743197ChEMBL

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