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GPCR

Name	Beta-2 adrenergic receptor
Species	Homo sapiens (Human)
Gene	ADRB2
Synonym	beta-2 adrenergic receptor Gpcr7 beta2-adrenoceptor Adrb-2 ADRB2R ADRBR adrenergic receptor adrenoceptor beta 2, surface beta-2 adrenoreceptor Beta-2 adrenoceptor B2AR beta 2-AR [ Show all ]
Disease	Premature labour Premature ejaculation Obesity Neurogenic bladder dysfunction Hypertension Ocular hypertension Chronic obstructive pulmonary disease; Asthma Chronic obstructive pulmonary disease Chronic breathing disorders Cachexia Bronchodilator Bradycardia; Heart block Skin infections Unspecified Acute asthma Aging skin; Exacerbations of acute asthma Asthma; Chronic obstructive pulmonary disease Asthma [ Show all ]
Length	413
Amino acid sequence	MGQPGNGSAFLLAPNGSHAPDHDVTQERDEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYANETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLQKIDKSEGRFHVQNLSQVEQDGRTGHGLRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGYSSNGNTGEQSGYHVEQEKENKLLCEDLPGTEDFVGHQGTVPSDNIDSQGRNCSTNDSLL
UniProt	P07550
Protein Data Bank	3nya, 3ny9, 3ny8, 3d4s, 2rh1, 3pds, 4gbr, 4lde, 6mxt, 6csy, 5x7d, 5jqh, 5d6l, 5d5b, 5d5a, 4ldo, 4ldl, 4qkx
GPCR-HGmod model	P07550
3D structure model	This structure is from PDB ID 3nya.
BioLiP	BL0257082, BL0113951, BL0113950, BL0257084, BL0257085, BL0283869, BL0333729, BL0333730, BL0333731,BL0333732,BL0333733, BL0333734, BL0333735, BL0333736,BL0333737,BL0333738, BL0113952,BL0113953,BL0113954, BL0147310, BL0257081, BL0257080, BL0232997, BL0192129, BL0257083, BL0185746,BL0185747, BL0185745, BL0185743,BL0185744, BL0185742, BL0185740,BL0185741, BL0147311,BL0147312, BL0351701,BL0351703, BL0351702,BL0351704, BL0192128, BL0433200, BL0433199, BL0430930, BL0430929, BL0388810, BL0388809, BL0354449, BL0185748, BL0354450, BL0354451,BL0354452,BL0354453, BL0388807,BL0388808
Therapeutic Target Database	T24555, T52522
ChEMBL	CHEMBL210
IUPHAR	29
DrugBank	BE0000694

Ligand

Name	Propranolol, L-
Molecular formula	C16H21NO2
IUPAC name	(2S)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
Molecular weight	259.349
Hydrogen bond acceptor	3
Hydrogen bond donor	2
XlogP	3.0
Synonyms	Bio2_000840 BSPBio_001122 HMS1792D21 KBio3_000740 NCGC00024813-03 Prestwick0_001081 SCHEMBL3956 1-propranolol AB00514695-07 BRD-K13994703-001-02-0 CHEMBL452861 IDI1_002115 Levopropranolol NCGC00024813-06 Prestwick3_001075 UNII-74MLR03FLC (2S)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol 4199-09-1 AJ-09309 BSPBio_001040 GTPL63 KBio2_005516 NCGC00024813-01 PDSP1_000768 S-(-)-propanolol [2-Hydroxy-3-(naphthalen-1-yloxy)-propyl]-isopropyl-ammonium((-)-propranolol) 1-((1-methylethyl)amino) 3-(1-naphthalenyloxy) 2-propanol 74MLR03FLC BDBM50246936 BPBio1_001200 CCG-205103 HMS1990D21 KBioGR_000380 NCGC00024813-04 Prestwick1_001081 SPBio_003021 (-)-(S)-Propranolol 2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, (S)- AB00514695_08 BRD-K13994703-003-04-2 CTK4I5506 KBio2_000380 Lopac0_001023 NCGC00024813-07 Prestwick3_001081 UNII-9Y8NXQ24VQ component AQHHHDLHHXJYJD-AWEZNQCLSA-N (S)-1-(Isopropylamino)-3-(naphthyloxy)propan-2-ol AQHHHDLHHXJYJD-AWEZNQCLSA-N Bio2_000360 BSPBio_001090 HMS1362D21 KBio3_000739 NCGC00024813-02 PDSP2_000756 SBI-0050996.P003 1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol AB00514695 BPBio1_001236 HMS2089B07 KBioSS_000380 NCGC00024813-05 Prestwick2_001081 Tocris-0834 (-)-propranolol 2-Propanol,1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-, (2S)- AC1L3M9V BRD-K13994703-003-10-9 EINECS 224-095-5 KBio2_002948 LS-122524 NCGC00024813-08 ZINC56556 (S)-propranolol BCBcMAP01_000208 [ Show all ]
Inchi Key	AQHHHDLHHXJYJD-AWEZNQCLSA-N
Inchi ID	InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/t14-/m0/s1
PubChem CID	91536
ChEMBL	CHEMBL452861
IUPHAR	63
BindingDB	50246936
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
-Delta G	12.06 -	PMID2836587	ChEMBL
IC50	0.355 nM	DrugMatrix in vitro pharmacology data	ChEMBL
IC50	0.78 nM	PMID23403082	ChEMBL
Inhibition	8.0 %	PMID23403082	ChEMBL
Ki	0.244 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	0.54 nM	PMID23403082	ChEMBL

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