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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	MLS000849868
Molecular formula	C15H17N3OS
IUPAC name	1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
Molecular weight	287.381
Hydrogen bond acceptor	3
Hydrogen bond donor	3
XlogP	2.5
Synonyms	1-(5-bicyclo[2.2.1]hept-2-enyl)-3-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea cid_5911545 SMR000455886 1-(5-bicyclo[2.2.1]hept-2-enyl)-3-[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]thiourea AC1NZM1T MLS003115380 1-(5-bicyclo[2.2.1]hept-2-enyl)-3-[[(E)-(6-oxo-1-cyclohexa-2,4-dienylidene)methyl]amino]thiourea NSC-268697 AC1NSCVA Hydrazinecarbothioamide, N-bicyclo[2.2.1]hept-5-en-2-yl-2-[(2-hydroxyphenyl)methylene]- 1-(5-bicyclo[2.2.1]hept-2-enyl)-3-[[(E)-(6-ketocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea BDBM58239 MolPort-002-895-028 1-(5-bicyclo[2.2.1]hept-2-enyl)-3-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea CHEMBL1972143 NSC268697 AC1NWVPG 1-(5-bicyclo[2.2.1]hept-2-enyl)-3-[[(E)-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea CCG-243632 N-bicyclo[2.2.1]hept-5-en-2-yl-2-[(2-hydroxyphenyl)methylene]-1-hydrazinecarbothioamide [ Show all ]
Inchi Key	AAIIZTWLPBIJGA-CXUHLZMHSA-N
Inchi ID	InChI=1S/C15H17N3OS/c19-14-4-2-1-3-12(14)9-16-18-15(20)17-13-8-10-5-6-11(13)7-10/h1-6,9-11,13,19H,7-8H2,(H2,17,18,20)/b16-9+
PubChem CID	135488769
ChEMBL	CHEMBL1972143
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	3162.3 nM	PubChem BioAssay data set	ChEMBL

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