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GPCR

NameAdenosine receptor A1
SpeciesCavia porcellus (Guinea pig)
GeneADORA1
SynonymN/A
DiseaseN/A for non-human GPCRs
Length326
Amino acid sequenceMPHSVSAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIASLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTPRRAAVAIAGCWILSLVVGLTPMFGWNNLSKIEMAWAANGSVGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLSKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPTCHKPTILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPEPPIDEDLPEEKVDD
UniProtP47745
Protein Data BankN/A
GPCR-HGmod modelN/A
3D structure modelNo available structures or models
BioLiPN/A
Therapeutic Target DatabaseN/A
ChEMBLCHEMBL2304404
IUPHARN/A
DrugBankN/A

Ligand

NameCHEMBL254271
Molecular formulaC24H29ClN6O4S
IUPAC nameO-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl] N-benzylcarbamothioate
Molecular weight533.044
Hydrogen bond acceptor9
Hydrogen bond donor4
XlogP3.1
SynonymsBDBM50224783
2-chloro-N6-cyclopentyl-9H-(2-C-methyl-5-N-benzylthiocarbamoyl-beta-D-ribofuranosyl)adenine
Inchi KeyFFYIDMACYMMTAT-OVJGHYRJSA-N
Inchi IDInChI=1S/C24H29ClN6O4S/c1-24(33)18(32)16(12-34-23(36)26-11-14-7-3-2-4-8-14)35-21(24)31-13-27-17-19(28-15-9-5-6-10-15)29-22(25)30-20(17)31/h2-4,7-8,13,15-16,18,21,32-33H,5-6,9-12H2,1H3,(H,26,36)(H,28,29,30)/t16-,18-,21-,24-/m1/s1
PubChem CID44447525
ChEMBLCHEMBL254271
IUPHARN/A
BindingDB50224783
DrugBankN/A

Structure

SDF download

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

Experimental Data

ParameterValueReferenceDatabase source
Ki380.0 nMPMID17933541BindingDB

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