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GLASS

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Go to the GPCR, ligand, or experimental data tables.
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GPCR

Name	Adenosine receptor A1
Species	Bos taurus (Bovine)
Gene	ADORA1
Synonym	N/A
Disease	N/A for non-human GPCRs
Length	326
Amino acid sequence	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPRTYFHTCLKVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKTVVTPRRAVVAITGCWILSFVVGLTPMFGWNNLSAVERDWLANGSVGEPVIECQFEKVISMEYMVYFNFFVWVLPPLLLMVLIYMEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHMPRILIYIAIFLSHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPVDEDAPAERPDD
UniProt	P28190
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	CHEMBL4975
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	Benzamil
Molecular formula	C13H14ClN7O
IUPAC name	3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide
Molecular weight	319.753
Hydrogen bond acceptor	6
Hydrogen bond donor	4
XlogP	1.7
Synonyms	Bio1_000361 BRD-K97688263-001-02-9 CCG-204306 GTPL4145 KBio2_000300 Lopac-B-2417 NCGC00015147-04 NCGC00162093-03 Pyrazinecarboxamide, 3,5-diamino-6-chloro-N-(imino((phenylmethyl)amino)methyl)- 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide Bio2_000300 BSPBio_001580 CHEMBL212579 HMS1989O22 KBio3_000599 N-(benzylamidino)-3,5-diamino-6-chloropyrazinecarboxamide NCGC00015147-07 NSC_108107 2-Pyrazinecarboxamide, 3,5-diamino-N-[(1E)-amino[(phenylmethyl)amino]methylene]-6-chloro-, monohydrochloride SPBio_002614 BDBM81819 BRD-K87158025-001-01-6 CAS-2898-76-2 DTXSID90183179 IDI1_034050 KBioGR_000300 NCGC00015147-02 NCGC00162093-01 Prestwick2_000657 3,5-diamino-6-chloro-N-{amino[(phenyl-methyl)amino]-methylene}pyrazinecarboxamide ZINC13548421 Bio1_000850 BRD-K97688263-003-04-1 CHEBI:34558 HMS1361O22 KBio2_002868 Lopac0_000211 NCGC00015147-05 NCGC00162093-04 (NE)-3,5-diamino-N-[amino-(benzylamino)methylene]-6-chloro-pyrazine-2-carboxamide SCHEMBL412783 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide. Bio2_000780 BSPBio_003465 D02ACL HMS2090F10 KBio3_000600 N-(N-Benzylamidino)-3,5-diamino-6-chloropyrazine carboxamide NCGC00015147-08 Prestwick0_000657 2898-76-2 Spectrum3_001823 AC1L33CQ BRD-K87158025-003-01-2 CAS_1937-37-7 GNF-Pf-192 KBio1_001001 KBioSS_000300 NCGC00015147-03 NCGC00162093-02 Prestwick3_000657 3,5-diamino-N-(N'-benzylcarbamimidoyl)-6-chloro-pyrazine-2-carboxamide Bio1_001339 BSPBio_000693 HMS1791O22 KBio2_005436 LS-184230 NCGC00015147-06 NINDS_001001 04659UUJ94 SMP1_000301 3,5-Diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide AKOS027382092 BPBio1_000763 C13751 DivK1c_001001 IDI1_001001 KBio3_002969 NCGC00015147-01 NCGC00015147-09 Prestwick1_000657 3,5-Diamino-6-chloro-N-(imino((phenylmethyl)amino)methyl)pyrazinecarboxamide UNII-04659UUJ94 [ Show all ]
Inchi Key	KXDROGADUISDGY-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)
PubChem CID	108107
ChEMBL	CHEMBL212579
IUPHAR	N/A
BindingDB	81819
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Ki	650.0 nM	PMID1661335	BindingDB

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