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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

NameCHEMBL400330
Molecular formulaC24H29ClN6O5
IUPAC name[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl N-benzylcarbamate
Molecular weight516.983
Hydrogen bond acceptor9
Hydrogen bond donor4
XlogP2.5
SynonymsBDBM50224768
2-chloro-N6-cyclopentyl-9H-(2-C-methyl-5-N-benzylcarbamoyl-beta-D-ribofuranosyl)adenine
Inchi KeyBMRVDDGTZHJXLB-OVJGHYRJSA-N
Inchi IDInChI=1S/C24H29ClN6O5/c1-24(34)18(32)16(12-35-23(33)26-11-14-7-3-2-4-8-14)36-21(24)31-13-27-17-19(28-15-9-5-6-10-15)29-22(25)30-20(17)31/h2-4,7-8,13,15-16,18,21,32,34H,5-6,9-12H2,1H3,(H,26,33)(H,28,29,30)/t16-,18-,21-,24-/m1/s1
PubChem CID44447524
ChEMBLCHEMBL400330
IUPHARN/A
BindingDB50224768
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki57.0 nMPMID17933541BindingDB,ChEMBL
Ki19300.0 nMPMID17933541BindingDB,ChEMBL

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