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GLASS

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GPCR

Name	Adenosine receptor A2a
Species	Mus musculus (Mouse)
Gene	Adora2a
Synonym	A2-AR A2A receptor adenosine receptor A2a RDC8
Disease	N/A for non-human GPCRs
Length	410
Amino acid sequence	MGSSVYIMVELAIAVLAILGNVLVCWAVWINSNLQNVTNFFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFFACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGMRAKGIIAICWVLSFAIGLTPMLGWNNCSQKDENSTKTCGEGRVTCLFEDVVPMNYMVYYNFFAFVLLPLLLMLAIYLRIFLAARRQLKQMESQPLPGERTRSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCSTCQHAPPWLMYLAIILSHSNSVVNPFIYAYRIREFRQTFRKIIRTHVLRRQEPFRAGGSSAWALAAHSTEGEQVSLRLNGHPLGVWANGSAPHSGRRPNGYTLGPGGGGSTQGSPGDVELLTQEHQEGQEHPGLGDHLAQGRVGTASWSSEFAPS
UniProt	Q60613
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL2115
IUPHAR	19
DrugBank	N/A

Ligand

Name	CHEMBL175814
Molecular formula	C21H23ClN6O3S
IUPAC name	(1R,2R,3S,4R,5S)-4-[6-[(3-chlorophenyl)methylamino]-2-methylsulfanylpurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Molecular weight	474.964
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	1.9
Synonyms	BDBM50163027 CHEMBL2112161 1N-methyl-4-[6-(3-chlorobenzylamino)-2-methylsulfanyl-9H-9-purinyl]-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide (1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-(methylthio)-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Inchi Key	TUKMYFNCYLCVRZ-YIVQXCEWSA-N
Inchi ID	InChI=1S/C21H23ClN6O3S/c1-23-19(31)21-7-12(21)14(15(29)16(21)30)28-9-25-13-17(26-20(32-2)27-18(13)28)24-8-10-4-3-5-11(22)6-10/h3-6,9,12,14-16,29-30H,7-8H2,1-2H3,(H,23,31)(H,24,26,27)/t12-,14-,15+,16+,21-/m1/s1
PubChem CID	71457990
ChEMBL	CHEMBL2112161
IUPHAR	N/A
BindingDB	50163027
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Inhibition	32.0 %	PMID18424135	ChEMBL

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