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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	4506-71-2
Molecular formula	C11H15NO2S
IUPAC name	ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Molecular weight	225.306
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.3
Synonyms	CDYVTVLXEWMCHU-UHFFFAOYSA- EINECS 224-823-1 ethyl 2-amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate FT-0635332 J-800140 MCULE-3663812856 2-Amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester NSC99005 A4137/0176368 SMR000068930 AE-641/01968005 {Benzo[b]thiophene-3-carboxylic} acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester BCP06404 CHEMBL338479 Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, 97% I14-16661 KB-19810 2-Amino-3-ethoxycarbonyl-4,5-tetramethylenethiophene MLS000052973 2-MEtene-3-quinuclidinone HCl dihydrate RP13014 AC1Q336R TR-017192 ALBB-001596 Benzo[b]thiophene-3-carboxylic acid,5,6,7-tetrahydro-, ethyl ester CBDivE_002175 CTK4I8613 ethyl 2-amino-4,5,6,7-tetrahydrobenzo(b)-thiophene-3-carboxylate ethyl2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate J-520690 KS-000049ZI 2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester NSC 99005 SC-23795 AC1Q64EG ZERO/004885 BB 0217945 CDYVTVLXEWMCHU-UHFFFAOYSA-N EN300-03921 ETHYL 2-AMINO-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE- HMS2383J08 JSPY-st000124 11L-717 methylaminotetrahydrobenzothiophenecarboxylate 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid ethyl Oprea1_038403 AB0055862 ST005596 AJ-08639 BDBM50202527 Benzo[b]thiophene-3-carboxylicacid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester CJ-00202 Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate # Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate, 99% InChI=1/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3 KB-99904 2-amino-3-ethoxycarbonyl-thienocyclohexane MolPort-000-147-850 3-Benzo[b]thiophenecarboxylic acid, 2-amino-4,5,6,7-hexahydro-, ethyl ester RP27597 AC1Q336S Z7220 ANW-30207 CCG-241304 DTXSID60196372 Ethyl 2-amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate F1443-4671 J-640136 Maybridge1_003467 2-amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylic acid ethyl ester NSC-99005 506A712 SCHEMBL133642 ACMC-209k0h ZINC35815 BBL008130 ethyl 2-amino-4, 5, 6, 7-tetrahydrobenzothiophene-3-carboxylate Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate HMS551F13 K-8998 2-Amino-3-carbethoxy-4,5-tetramethylenethiophene MFCD00005862 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic Acid Ethyl Ester Oprea1_385635 AC1L2UUF STK078621 AKOS000103701 Benzo[b]thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester BIDD:GT0558 CS-0028339 ethyl 2-amino-4,5,6,7-tetrahydro-1-benzo[b]thiophene-3-carboxylate ethyl-2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate J-507811 KS-000010HM 2-amino-4,5,6,7-tetrahydro-benzo[b] thiophene-3-carboxylic acid ethyl ester NCIOpen2_006663 SBB000654 AC1Q336T ZB000975 ARONIS017607 [ Show all ]
Inchi Key	CDYVTVLXEWMCHU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3
PubChem CID	78262
ChEMBL	CHEMBL338479
IUPHAR	N/A
BindingDB	50202527
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
AE Score	3.5 %	PMID11784142	ChEMBL
Inhibition	53.0 %	PMID11784142	ChEMBL

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