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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	clenbuterol
Molecular formula	C12H18Cl2N2O
IUPAC name	1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
Molecular weight	277.189
Hydrogen bond acceptor	3
Hydrogen bond donor	3
XlogP	2.2
Synonyms	clenbuterol (product) D07713 DSSTox_RID_76749 HMS2089I15 (-)-4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol KBioGR_001518 1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol # NCGC00163150-03 4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol Planipart [veterinary] (TN) AC-10284 Spectrum3_000975 Benzenemethanol, 4-amino-3,5-dichloro-.alpha.-[[(1,1-dimethylethyl)amino]methyl]- Tox21_112016_1 BSPBio_000409 Clenbuterolum DB01407 EINECS 256-529-4 KBio2_002044 Monores NCGC00163150-07 50306-03-1 Prestwick2_000345 ACM50499600 Spectrum5_001497 Benzenemethanol,4-amino-3,5-dichloro-a-[[(1,1-dimethylethyl)amino]methyl]-,(as)- CHEBI:174690 Contraspasmin (TN) DSSTox_CID_2833 FT-0665082 (+-)-clenbuterol KBio3_001829 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-ol NCGC00163150-01 4-Amino-3,5-dichloro-.alpha.-(((1,1-dimethylethyl)amino)methyl)benzenemethanol Planipart AB00053680-12 SCHEMBL4722 BC200547 STJMRWALKKWQGH-UHFFFAOYSA-N BRD-A75726477-003-04-9 Clenbuterol [BAN:INN] D0X5NX DTXSID7022833 IDI1_000794 (-)-4-amino-alpha-[(tert-butylamino)methyl]-3,5-dichlorobenzyl alcohol KBioSS_002044 1-(4-amino-3,5-dichlorophenyl)-2-[(1,1-dimethylethyl)amino]ethanol NCGC00163150-04 4-Amino-alpha-[(tert-butylamino)methyl]-3,5-dichlorobenzyl alcohol Prestwick0_000345 AC1L1EGH Spectrum4_000743 Benzenemethanol, 4-amino-3,5-dichloro-?-[[(1,1-dimethylethyl)amino]methyl]- BSPBio_002609 Clenbuterolum [INN-Latin] DivK1c_000794 FT-0665080 (+)-4-Amino-3,5-dichloro-alpha-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol KBio2_004612 1-(4-amino-3,5-dichloro-phenyl)-2-(tert-butylamino)ethanol NAB 365 37148-27-9 NINDS_000794 50499-60-0 Prestwick3_000345 AKOS007930151 Spectrum_001564 Benzyl alcohol, 4-amino-alpha-((tert-butylamino)methyl)-3,5-dichloro- Clenbuterol (INN) CTK1H4006 DSSTox_GSID_22833 FT-0701019 (+/-)-clenbuterol KBioGR_001066 1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol NCGC00163150-02 4-Amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol Planipart [veterinary] AB00053680_13 SPBio_002330 BDBM27958 Tox21_112016 BRN 1076467 Clenbuterol [INN:BAN] EINECS 253-366-0 KBio1_000794 (RS)-Clenbutero LS-30602 148C279 NCGC00163150-05 50306-01-9 Prestwick1_000345 ACM50306031 Spectrum4_001099 BENZENEMETHANOL, 4-AMINO-3,5-DICHLORO-alpha-(((1,1-DIMETHYLETHYL)AMINO)METHYL)- CAS-37148-27-9 Contraspasmin dl-Clenbuterol FT-0665081 (+)-4-Amino-alpha-((tert-butylamino)methyl)-3,5-dichlorobenzyl alcohol KBio2_007180 1-(4-Amino-3,5-dichloro-phenyl)-2-tert-butylamino-ethanol NAB-365 4-Amino-.alpha.-[(tert-butylamino)methyl]-3,5-dichlorobenzyl alcohol P 5369 AB00053680 SBI-0051858.P002 API0002046 SR-01000721909-2 BPBio1_000451 CHEMBL49080 [ Show all ]
Inchi Key	STJMRWALKKWQGH-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
PubChem CID	2783
ChEMBL	CHEMBL49080
IUPHAR	N/A
BindingDB	27958
DrugBank	DB01407
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
-Delta G	9.37 -	PMID2836587	ChEMBL
-Delta G	11.35 -	PMID2836587	ChEMBL
EC50	6.2 nM	PMID19245211	BindingDB
IC50	41.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
IC50	1300.0 nM	PMID19245211	BindingDB,ChEMBL
Kd	15.85 nM	PMID23954364	ChEMBL
Ki	28.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	570.0 nM	PMID19245211	PDSP,BindingDB,ChEMBL

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