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GPCR

Name	Adenosine receptor A1
Species	Homo sapiens (Human)
Gene	ADORA1
Synonym	RDC7 A1 receptor A1-AR A1R adenosine receptor A1
Disease	Cardiac arrhythmias Hypertension Cardiac disease Cognitive disorders Diabetes Fatigue; Orthostatic hypotension Glaucoma Heart failure Autoimmune diabetes Atrial fibrillation; Cardiac arrhythmias Atrial fibrillation Sepsis Renal failure Parkinson's disease Neuropathic pain Acute and chronic heart failure Multiple scierosis Hypertriglyceridemia Allergy Asthma Hyperlipidaemia [ Show all ]
Length	326
Amino acid sequence	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD
UniProt	P30542
Protein Data Bank	6d9h, 5n2s
GPCR-HGmod model	P30542
3D structure model	This structure is from PDB ID 6d9h.
BioLiP	BL0385576, BL0417675
Therapeutic Target Database	T88714, T92072
ChEMBL	CHEMBL226
IUPHAR	18
DrugBank	BE0000013

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	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 LS-187618 4-[5-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-3H-imidazol-4-yl]pyridine 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 4-(4-Fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-5-(4-pyridyl)-1H-imidazole MolPort-000-006-291 4CA-1136 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 KS-000018EO 4-[4-(4-fluorophenyl)-2-(4-methylsulfinylphenyl)-1H-imidazol-5-yl]pyridine NCGC00025035-02 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 MFCD00922198 4-{4-(4-fluorophenyl)-2-[4-(methanesulfinyl)phenyl]-1H-imidazol-5-yl}pyridine 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 4-(5-(4-fluorophenyl)-2-(4-(methylsulfinyl)phenyl)-1H-imidazol-4-yl)pyridine MolPort-020-313-396 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 LS-186976 4-[5-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-3H-imidazol-4-yl]pyridine NCGC00025035-03 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 4-(4-Fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-5- MLS006010840 4-{4-(4-fluorophenyl)-2-[4-(methylsulfinyl)phenyl]-1H-imidazol-5-yl}pyridine 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 4-[4-(4-fluorophenyl)-2-(4-methanesulfinylphenyl)-1H-imidazol-5-yl]pyridine NCGC00025035-01 [ 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	2950.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	1721.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL

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