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GLASS

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GPCR

Name	Beta-1 adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRB1
Synonym	Adrenergic receptor beta 1 Adrb-1 ADRB1R adrenergic receptor beta 1-AR beta1-adrenoceptor beta-1 adrenoreceptor Beta-1 adrenoceptor B1AR beta-1 adrenergic receptor [ Show all ]
Disease	Heart failure; Cardiogenic shock Heart failure Glaucoma Diabetes Coronary artery disease Circulatory disorders Chronic open-angle glaucoma; Ocular hypertension Chronic open-angle glaucoma High blood pressure High blood pressure; Angina Hypertension Septic shock; Neurogenic shock Open-angle glaucoma; Ocular hypertension Migraine Maintenance of normal sinus rhythm Hypertension; Ventricular premature beats Hypertension; Heart arrhythmia Hypertension; Angina pectoris Hypertension; Angina Ventricular fibrillation Central and peripheral nervous diseases Acute supraventricular tachycardia Open-angle glaucoma Allergy; Sepsis Angina pectoris Angina pectoris; Hypertension Bronchodilator Cardiac arrhythmias [ Show all ]
Length	477
Amino acid sequence	MGAGVLVLGASEPGNLSSAAPLPDGAATAARLLVPASPPASLLPPASESPEPLSQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAESDEARRCYNDPKCCDFVTNRAYAIASSVVSFYVPLCIMAFVYLRVFREAQKQVKKIDSCERRFLGGPARPPSPSPSPVPAPAPPPGPPRPAAAAATAPLANGRAGKRRPSRLVALREQKALKTLGIIMGVFTLCWLPFFLANVVKAFHRELVPDRLFVFFNWLGYANSAFNPIIYCRSPDFRKAFQRLLCCARRAARRRHATHGDRPRASGCLARPGPPPSPGAASDDDDDDVVGATPPARLLEPWAGCNGGAAADSDSSLDEPCRPGFASESKV
UniProt	P08588
Protein Data Bank	N/A
GPCR-HGmod model	P08588
3D structure model	This predicted structure model is from GPCR-EXP P08588.
BioLiP	N/A
Therapeutic Target Database	T44068
ChEMBL	CHEMBL213
IUPHAR	28
DrugBank	BE0000172

Ligand

Name	CHEMBL3128188
Molecular formula	C24H27N5O2
IUPAC name	(6S)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carboxamide
Molecular weight	417.513
Hydrogen bond acceptor	5
Hydrogen bond donor	3
XlogP	1.9
Synonyms	BDBM50448789 SCHEMBL12877400 (6S)-N-[4-[[(2S)-5alpha-[(R)-Hydroxy(3-pyridinyl)methyl]pyrrolidine-2alpha-yl]methyl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carboxamide
Inchi Key	VXXIYUBYYXZZOE-FCJDFRRUSA-N
Inchi ID	InChI=1S/C24H27N5O2/c30-23(17-2-1-12-25-15-17)21-9-7-19(27-21)14-16-3-5-18(6-4-16)28-24(31)22-10-8-20-11-13-26-29(20)22/h1-6,11-13,15,19,21-23,27,30H,7-10,14H2,(H,28,31)/t19-,21+,22-,23+/m0/s1
PubChem CID	70792359
ChEMBL	CHEMBL3128188
IUPHAR	N/A
BindingDB	50448789
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	<20000.0 nM	PMID26709102, PMID24437735	BindingDB,ChEMBL

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