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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	MLS-0240968.0001
Molecular formula	C21H30N8O2
IUPAC name	N-[3-(diethylamino)propyl]-4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxobutanamide
Molecular weight	426.525
Hydrogen bond acceptor	7
Hydrogen bond donor	3
XlogP	2.0
Synonyms	MolPort-007-648-416 SR-01000097719 N-[3-(diethylamino)propyl]-4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanamide AKOS001824267 HMS1830J21 NCGC00110746-01 C600-0039 N-[3-(diethylamino)propyl]-4-keto-4-[N''-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazino]butyramide SR-01000097719-1 CHEMBL1413142 N-[3-(diethylamino)propyl]-4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxobutanamide BDBM43792 HMS2603L20 SMR000309584 CHEBI:123154 MLS000731309 N-[3-(diethylamino)propyl]-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazo]-4-oxobutanamide ZINC4958833 cid_16009021 N-[3-(diethylamino)propyl]-4-[2-(2-methyl[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazino]-4-oxobutanamide BRD-K59908227-001-04-8 MCULE-7536109412 [ Show all ]
Inchi Key	AALPWUGBAOXTOC-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H30N8O2/c1-4-28(5-2)14-8-13-22-18(30)11-12-19(31)25-26-21-24-17-10-7-6-9-16(17)20-23-15(3)27-29(20)21/h6-7,9-10H,4-5,8,11-14H2,1-3H3,(H,22,30)(H,24,26)(H,25,31)
PubChem CID	16009021
ChEMBL	CHEMBL1413142
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Potency	11220.2 nM	PubChem BioAssay data set	ChEMBL

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