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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	gabapentin
Molecular formula	C9H17NO2
IUPAC name	2-[1-(aminomethyl)cyclohexyl]acetic acid
Molecular weight	171.24
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	-1.1
Synonyms	L000733 CS-1545 MLS000069358 DM-1796 NCGC00015466-07 EU-0100582 gabapentin (Neurontin) 1-(aminomethyl)cyclohexanacetic acid Gabapentin, European Pharmacopoeia (EP) Reference Standard 2-[(aminomethyl)cyclohexyl]acetic acid Gabapentine AC-1485 Gabapetin AN-14914 Gralise (TN) BIDD:GT0656 HMS3650A20 CCG-204671 Novo-Gabapentine Prestwick0_000861 SAM002548985 SMR000058311 STK598009 TRA0097671 LP00582 D00332 NCGC00015466-02 DSSTox_GSID_20074 NCGC00015466-11 G-154 Gabapentin solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material 1-(aminomethyl)cyclohexyl-acetic Acid Gabapentin, United States Pharmacopeia (USP) Reference Standard 60142-96-3 Gabapentino Aclonium GOE 2450 Apotex brand of gabapentin HMS1570N03 BRN 2359739 HY-A0057 Neuontin NSC742194 Prestwick3_000861 SBI-0206904.P001 SR-01000000019-11 Tocris-0806 Vultin KS-1064 CI-945 MCULE-5392848565 DB00996 NCGC00015466-05 EINECS 262-076-3 NCGC00021545-04 1-(Aminomethyl)-cyclohexaneacetic acid Gabapentin [USAN:INN:BAN] 1-Aminomethyl-1cyclohexane-acetic acid GABAPENTIN; NEURONTIN AB07485 Gabapentinum AKOS000280865 Goe-3450 BCP25698 HMS2236O03 C9H17NO2 Neurontin (TN) Pharmascience brand of gabapentin RTR-020802 Sefelsa ST2410212 Tox21_500582 ZINC4949 Lopac-G-154 CTK3J2213 MolPort-000-883-862 DM-5689 NCGC00015466-08 Fanatrex Gabapentin GR 1-(Aminomethyl)cyclohexaneacetic acid Gabapentin, Pharmaceutical Secondary Standard; Certified Reference Material 2-[1-(aminomethyl)cyclohexyl]acetic acid Gabapentine [INN-French] AC1L1FYE GBN ANW-43124 GTPL5483 BPBio1_000993 HMS3714N03 CCRIS 7210 Novopharm brand of gabapentin Prestwick1_000861 SAM002589946 SPBio_002822 Therapentin-90 UGJMXCAKCUNAIE-UHFFFAOYSA-N CHEMBL940 LS-7194 D0J0ZS NCGC00015466-03 DSSTox_RID_75350 NCGC00016891-01 G0318 Gabapentin solution, 10 mg/mL in methanol, ampule of 1 mL, certified reference material 1-aminomethyl cyclohexaneacetic acid Gabapentin-ER 6CW7F3G59X Gabapentino [INN-Spanish] ACT03340 GOE 3450 Aventis brand of gabapentin HMS2089J03 BSPBio_000901 I06-0677 Neurentin Parke Davis brand of gabapentin Prestwick_151 SC-12130 SR-01000000019-2 Tox21_110157 Warner-Lambert brand of gabapentin KSC492E1H CPD000058311 MFCD00865286 DDS-2003 NCGC00015466-06 EN300-52516 NCGC00021545-05 Gabapentin (JAN/USAN/INN) 1-(Aminomethyl)-cyclohexaneacetic acid; Neurontin Gabapentin [USAN:USP:INN:BAN] 2-(1-(aminomethyl)cyclohexyl)acetic acid gabapentina AB1000455 Gabapentinum [INN-Latin] AM20070538 Gralise BDBM50080153 HMS3261F06 CAS-60142-96-3 Novo-Gabapentin PMS-Gabapentin s2133 Serada Stadapharm brand of gabapentin TR-020802 [1-(AMINOMETHYL)CYCLOHEXYL]ACETIC ACID Lopac0_000582 Cyclohexaneacetic acid, 1-(aminomethyl)- NCGC00015466-01 DSSTox_CID_74 NCGC00015466-09 FT-0626586 Gabapentin Hexal 1-(Aminomethyl)cyclohexaneaceticAcid Gabapentin, solid 42G963 gabapentinium AC1Q53PH Go 3450 Apo-Gabapentin Hexal brand of gabapentin BR-35803 HSDB 7364 CHEBI:42797 NCGC00261267-01 NSC-742194 Prestwick2_000861 SBB066157 SR-01000000019 TL8003814 UNII-6CW7F3G59X CI 945 M-2788 NCGC00015466-04 DTXSID0020074 NCGC00021545-02 Gabapen (1-Aminomethyl-cyclohexyl)-acetic acid Gabapentin Stada 1-aminomethyl-1-cyclohexane-acetic acid Gabapentin-ratiopharm AB0068842 Gabapentino [Spanish] AJ-08236 GOE 3450; CI 945; GO 3450 BBL010794 HMS2097N03 C07018 KS-00000AF6 Neurontin Pfizer brand of gabapentin ratiopharm brand of gabapentin SCHEMBL8343 SR-01000000019-6 Tox21_110157_1 Z1258578343 [ Show all ]
Inchi Key	UGJMXCAKCUNAIE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
PubChem CID	3446
ChEMBL	CHEMBL940
IUPHAR	N/A
BindingDB	N/A
DrugBank	DB00996
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
	N/A	N/A	DrugBank

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