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GLASS

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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	2-Chloroadenosine
Molecular formula	C10H12ClN5O4
IUPAC name	(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Molecular weight	301.687
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	-0.1
Synonyms	ADENOSINE, 2-CHLORO- AS-12085 CC-10171 CS-W008344 HMS2051B22 MFCD00005734 NCGC00021540-05 2 Chloroadenosine PDSP2_000983 2-Chloroadenosinehemihydrate SMR000058612 4-26-00-03725 (Beilstein Handbook Reference) AKOS015896917 BIXYYZIIJIXVFW-UUOKFMHZSA-N DB-005234 KB-44588 MLS002153284 (2R,3R,4S,5R)-2-(6-amino-2-chloro-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol Opera_ID_460 2-CADO REGID_for_CID_8974 2-CI Adenosine UNII-7W7ZUG45G8 6-Amino-2-chloropurine riboside AN-14534 C-18836 Cl-Ado FT-0689532 LS-15106 NCGC00021540-03 146-77-0 PDSP1_001209 2-chloro-adenosine SAM001246886 2Cl-Ado AB1007209 AJ-46476 AX8008046 CCG-101063 CTK0H7809 HMS2235K11 MLS000028365 NCGC00021540-06 2 ClAdo PDSP2_001193 2-Chloroado ST2409923 5-Chloroformycin A AKOS015995296 BR-49403 CHEMBL285819 EINECS 205-678-3 KS-00000NB1 MolPort-003-928-215 (2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol PDSP1_000569 2-Chloro Adenosine RL01849 2-Cl-Ado / 2-CADO ZINC3875976 7W7ZUG45G8 ANW-47074 CADO CPD000058612 GTPL372 M-1270 NCGC00021540-04 146C770 PDSP2_000567 SCHEMBL104094 AC1L1S1S AK-49403 BDBM50009525 CHEBI:125640 D0C2UJ Jsp002712 MLS001424176 (2R,3R,4S,5R)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol NSC 36896 2-(6-Amino-2-chloro-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol PubChem14159 2-chloro[3h]adenosine TL8001029 AM83941 BRN 0043957 CJ-11031 FT-0601308 KSC177Q0T NC00313 103090-47-7 PDSP1_000999 2-Chloro-9-(beta-D-ribofuranosyl)adenine RTX-011768 2-[6-Amino-2-(2-cyclopentyl-ethylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol AB0066073 [ Show all ]
Inchi Key	BIXYYZIIJIXVFW-UUOKFMHZSA-N
Inchi ID	InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
PubChem CID	8974
ChEMBL	CHEMBL285819
IUPHAR	372
BindingDB	50009525
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	90.0 %	PMID8496700	ChEMBL
Affinity constant	0.01 uM	PMID6279840	ChEMBL
Ki	1.39 nM	PMID24164628	ChEMBL
Ki	1.4 nM	PMID24164628	BindingDB
Ki	2.8 nM	PMID27933810	BindingDB,ChEMBL
Ki	18.4 nM	PMID8496700	ChEMBL
Ki	2511.89 - 6309.57 nM	PMID7798201, PMID9920910	IUPHAR

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