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GLASS

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GPCR

Name	Adenosine receptor A2a
Species	Homo sapiens (Human)
Gene	ADORA2A
Synonym	RDC8 adenosine receptor A2a A2A receptor A2-AR
Disease	Radionuclide imaging Diabetic foot ulcer Glaucoma Hypertension Neuropathic pain Pain Coronary disorder diagnosis Parkinson's disease Allergic rhinitis Arteriosclerosis Asthma; Chronic obstructive pulmonary disease [ Show all ]
Length	412
Amino acid sequence	MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
UniProt	P29274
Protein Data Bank	4ug2, 4eiy, 3vga, 3vg9, 3uzc, 3uza, 3rfm, 3rey, 3pwh, 5iu4, 3eml, 2ydv, 2ydo, 3qak, 4uhr, 5g53, 5olh, 5olo, 5olv, 5olz, 5om1, 5om4, 5uvi, 5vra, 5wf5, 5wf6, 6aqf, 6gdg, 5olg, 5nm4, 5iu7, 5iu8, 5iua, 5iub, 5jtb, 5k2a, 5k2b, 5mzj, 5mzp, 5n2r, 5nlx, 5nm2
GPCR-HGmod model	P29274
3D structure model	This structure is from PDB ID 4ug2.
BioLiP	BL0213760, BL0350712, BL0350713,BL0350714,BL0350715, BL0353317,BL0353318, BL0357562, BL0357563,BL0357564,BL0357565, BL0357566, BL0357567,BL0357568,BL0357569, BL0379362,BL0379363,BL0379364, BL0379725, BL0379726,BL0379727,BL0379728, BL0379729, BL0385550, BL0350708,BL0350709,BL0350710,, BL0350707, BL0350703,BL0350704,BL0350705,, BL0215974, BL0215975, BL0227995, BL0227996, BL0227997,BL0227998,BL0227999, BL0312021,BL0312022, BL0312023, BL0350692, BL0350693,BL0350694,BL0350695,, BL0350697, BL0350698,BL0350699,BL0350700,, BL0350702, BL0385551,BL0385552,BL0385553, BL0385557, BL0385558,BL0385559,BL0385560,, BL0401931,BL0401932,BL0401933, BL0401934, BL0401935,BL0401936,BL0401937, BL0401938, BL0401939,BL0401940,BL0401941,, BL0401943, BL0401944,BL0401945,BL0401946,, BL0401948, BL0401949,BL0401950,BL0401951,, BL0401954,BL0401955,BL0401956,, BL0405662, BL0405663, BL0401930, BL0401927,BL0401928,BL0401929, BL0401926, BL0385572, BL0385573,BL0385574,BL0385575, BL0393144, BL0393145, BL0393146, BL0393147,BL0393148,BL0393149, BL0393150, BL0393151,BL0393152, BL0398902, BL0398903,BL0398904,BL0398905, BL0401593, BL0401594,BL0401595,BL0401596, BL0414567, BL0213751, BL0401953, BL0379361, BL0130764, BL0130785, BL0152618, BL0194187, BL0195884, BL0199981, BL0200022
Therapeutic Target Database	T77365
ChEMBL	CHEMBL251
IUPHAR	19
DrugBank	BE0000924

Ligand

Name	152121-47-6
Molecular formula	C21H16FN3OS
IUPAC name	4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine
Molecular weight	377.437
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.2
Synonyms	4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-1H-imidazol-5-yl]pyridine NCGC00025035-01 896734-47-7 PB-203580, (S)- AM81234 RS0055 BDBM50045333 S-7702 BRD-A37704979-003-01-2 SB16633 CF-031 SR-01000597367-1 D0F8DL UNII-2Z5A7553WW HMS1792H05 HMS3654M15 4-(4-(4-Fluorophenyl)-2-(4-(methylsulfinyl)-phenyl)-1H-imidazol-5-yl)pyridine Kinome_2521 LS-187618 4-[5-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-3H-imidazol-4-yl]pyridine NCGC00025035-04 ABP000230 Pyridine, 4-(5-(4-fluorophenyl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-4-yl)- AX8150875 RWJ 64809, PB 203580, 152121-47-6 Bio1_001234 SB 203580 & Z-100 C21H16FN3OS SB203580/SB-203580 CHEMBL10 TC-063053 ES-0013 WS78QR6DSV HMS3244I15 121S476 InSolution™ SB 203580 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole 4-(4-Fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-5-(4-pyridyl)-1H-imidazole MolPort-000-006-291 4CA-1136 PB 203580 AKOS005145971 Pyridine, 4-[5-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-yl]- & Z-100 BDBM13336 RWJ-64809; BIS0733 SB-203580, (R)- CCG-206878 SMR004701767 CTK7C0221 Tocris-1402 GK9716 HMS3267B07 1pme K00038 KS-000018EO 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine NCGC00025035-02 A15256 Pyridine, 4-(4-(4-fluorophenyl)-2-(5-((R)-methylsulfinyl)phenyl)-1H-imidazol-4-yl)- ANW-72176 RTC-063053 Bio1_000256 s1076 BS0218 SB203580 CHEBI:90705 SW218141-2 DB-026130 UNII-WS78QR6DSV HMS1990H05 HY-10256 4-(4-(4-fluorophenyl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-5-yl)pyridine MFCD00922198 4-{4-(4-fluorophenyl)-2-[4-(methanesulfinyl)phenyl]-1H-imidazol-5-yl}pyridine NCGC00025035-05 AC1L41YG Pyridine, 4-[4-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-5-yl]- BCP01763 RWJ-64809, (R)- BIRB-203580, (R)- SB 203580, solid, >=98% (HPLC) CBiol_001970 SC-27890 cid_176155 TC-160921 EX-A134 X7403 HMS3244I16 J-008891 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)1H-imidazole 4-(5-(4-fluorophenyl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-4-yl)pyridine MolPort-020-313-396 652162-77-1 PB-203580, (R)- AKOS015994568 QC-11773 BDBM192501 RWJ-64809\|\|\|PB-203580\|\|\|4-[4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine BRD-A37704979-001-02-4 SB-203580, (S)- CDMGBJANTYXAIV-UHFFFAOYSA-N SR-01000597367 CTK8E9223 TRA0064819 GTPL5269 HMS3403H05 2Z5A7553WW KB-34197 LS-186976 4-[5-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-3H-imidazol-4-yl]pyridine NCGC00025035-03 AB0033710 Pyridine, 4-(4-(4-fluorophenyl)-2-(5-((S)-methylsulfinyl)phenyl)-1H-imidazol-4-yl)- AOB6367 RWJ 64809 Bio1_000745 SB 203580 BSPBio_001104 SB203580,RWJ 64809,PB 203580 SYN1074 DTXSID2040577 US9187470, 104 (SB203580) HMS3229O04 I14-10276 4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazol 4-(4-Fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-5- MLS006010840 4-{4-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-5-yl}pyridine NCGC00381704-12 AK-51369 Pyridine, 4-[5-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-yl]- BCPP000074 RWJ-64809, (S)- BIRB-203580, (S)- SB-203580 cc-50 SCHEMBL95208 CS-0140 Tocris-1202 FT-0674525 ZX-AFC000489 HMS3244J15 J-513573 [ Show all ]
Inchi Key	CDMGBJANTYXAIV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
PubChem CID	176155
ChEMBL	CHEMBL10
IUPHAR	N/A
BindingDB	13336
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	6068.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	3407.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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