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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	Salbutamol
Molecular formula	C13H21NO3
IUPAC name	4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
Molecular weight	239.315
Hydrogen bond acceptor	4
Hydrogen bond donor	4
XlogP	0.3
Synonyms	NCGC00024698-04 SCHEMBL10025126 NSC-757417 SPECTRUM1500677 Prestwick1_000198 SR-01000075161-3 Proventil (TN) HMS2095H17 Respax K-5595 Salbetol KSC-11-222-1 Salbutalan LS-7693 Salbutamol [INN:BAN] MolPort-001-838-925 Salbutan NCGC00015955-10 Salomol CS0015 ACM35763269 dl-Albuterol Albuterol (USP) Ecovent alpha(sup 1)-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol GTPL558 Anebron Sultanol Asmidon Tox21_200800 .alpha.1'-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol, hemisulfate BDBM25769 Ventiloboi 1-(tert-Butylaminomethyl)-4-hydroxy-m-xylene-alpha1,alpha3-diol BRN 2213614 Volare easi-breathe 4-Hydroxy-3-hydroxymethyl-.alpha.-((tert-butylamino)methyl)benzyl alcohol Buto-Asma 4-{2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol CCG-39288 AB00052154_10 SBB066105 NCGC00024698-07 SGCUT00011 PDSP1_000623 Spectrum5_001059 Prestwick_665 Q-201695 HSDB 7206 S 8260 KBio2_003248 Salbu-Fatol Levosalbutamol Hydrochloride Salbutamol 100 microg/mL in Acetonitrile m-Xylene-alpha,alpha'-diol, alpha'-((tert-butylamino)methyl)-4-hydroxy- Salbutamol, VETRANAL(TM), analytical standard NCGC00015955-05 Salbutol NCGC00015955-13 D0K5CB AH 3365 DSSTox_CID_1255 Albuterol [USAN:USP] EU-0101090 Alpha-[(t-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha-diol SR-01000075161-8 HMS2089I19 Asmadil Suxar (+-)-Salbutamol Asthalin Vencronyl 1,3-Benzenedimethanol, .alpha.1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy- Bio1_001424 Ventolin (TN) 2-(tert-Butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanol Bronter Vospire 4-[(1S)-2-(butylamino)-1-hydroxy-isopropyl]-2-(hydroxymethyl)phenol Butovent 559S949 AB1006817 NCGC00024698-02 SC-93513 NINDS_000943 SPBio_001539 Pneumolat SR-01000075161 Proair HFA racemic salbutamol IDI1_000943 Salamol KBioSS_000680 Salbupur Lopac0_001098 Salbutamol sulfate Medolin Salbutamolum NCGC00015955-08 Sallbupp AC1Q1MO0 Dilatamol albuterol DTXSID5021255 Almotex Gerivent AN-18804 ST077150 Asmatol Tox21_110266 BCBcMAP01_000116 Ventamol 1,3-Benzenedimethanol, alpha1-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy- BRD-A88254928-001-04-6 Ventoline 35763-26-9 Bumol ZX-AFC000812 4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol # CAS-18559-94-9 AB00052154-08 Combivent NCGC00024698-05 SCHEMBL4913 NSC757417 Spectrum2_001350 Prestwick2_000198 SR-01000075161-4 Proventil HFA HMS3712H17 Respolin KBio1_000943 Salbron KUC106739N m-Xylene-.alpha.,.alpha.'-diol, .alpha.'-((tert-butylamino)methyl)-4-hydroxy- Salbutamol, British Pharmacopoeia (BP) Reference Standard Mozal Salbutard NCGC00015955-11 Salvent CTK8E5622 Aerolin DL-N-tert-Butyl-2-(4-hydroxy-3-hydroxymethylphenyl)-2-hydroxyethylamine ALBUTEROL SULFATE EINECS 242-424-0 alpha-[(t-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha -diol HMS1568H17 API0006973 Sultanol N (+-)-Albuterol Asmol to_000081 .alpha.1-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-.alpha.,.alpha.'-diol Bio1_000446 Ventodisks 18559-94-9 Broncho-Spray Volma 4-Hydroxy-3-hydroxymethyl-alpha-((tert-butylamino)methyl)benzyl alcohol Butohaler 4-{2-[(tert-butyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol Cetsim AB00052154_11 SBI-0051060.P005 NCGC00258354-01 SMP1_000268 PDSP2_000620 Spectrum_000200 ProAi (TN) Q-201696 HY-B1037 Sabutal KBio2_005816 Salbuhexal Libretin Salbutamol Free Base m-Xylene-alpha,alpha'-diol, alpha-((tert-butylamino)methyl)-4-hydroxy- Salbutamol,(+/-) NCGC00015955-06 Salbuven NCGC00015955-14 Airomir DSSTox_GSID_21255 Albuterol [USAN] Farcolin alpha-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha'-diol ST024764 Asmanil Theosal (alpha1-((tert-butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha-diol) Asthalin (TN) Venetlin (Salt/Mix) 1,3-Benzenedimethanol, alpha(sup 1)-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy- BIS7017 Ventolin Inhaler 2-t-Butylamino-1-(4-hydroxy-3-hydroxy-3-hydroxymethyl)phenylethanol BSPBio_000155 VU0243312-5 4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol Buventol A812971 CHEMBL714 AC-10286 NCGC00024698-03 SCH-13949W Novosalmol SPBio_002076 Prestwick0_000198 SR-01000075161-11 Proventil HMS2092I08 racemic-Salbutamol J10176 Salamol EB KS-5209 Salbusian LS-29861 Salbutamol Sulphate MFCD00148978 Salbutamolum [INN-Latin] NCGC00015955-09 Salmaplon AccuNeb DivK1c_000943 ALBUTEROL (+/-) EC 242-424-0 alpha'-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol Grafalin AN-7048 ST24042831 Asmaven Tox21_110266_1 .alpha.'-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-.alpha.,.alpha.'-diol BCP28423 Ventilan 1-(tert-Butylaminomethyl)-4-hydroxy-m-xylene-.alpha.1,.alpha.3-diol BRD-A88254928-001-05-3 Volare albuterol HFA 4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol Butamol 4-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-(hydroxymethyl)phenol CC-23825 AB00052154-09 CS-4556 Saventol NCGC00024698-06 Servitamol Parasma Spectrum4_000887 Prestwick3_000198 Proventil Inhaler HMS502P05 Rotahaler KBio2_000680 Salbu-BASF L000531 Salbutamol (Albuterol) m-Xylene-.alpha.,.alpha.-diol, .alpha.-1-((tert-butylamino)methyl)-4-hydroxy- Salbutamol, European Pharmacopoeia (EP) Reference Standard NCGC00015955-04 Salbutine NCGC00015955-12 D02147 Aerolin (TN) dl-Salbutamol Albuterol Sulphate Eolene alpha-[(t-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha'-diol SR-01000075161-5 HMS1921C04 Arubendol-Salbutamol Suprasma (+-)-alpha(sup 1)-(((1,1-Dimethylethyl)amino)methyl)-4-hydroxy-1,3-benzenedimethanol Asmol Uni-Dose TR-008568 1,3-Benzenedimethanol, .alpha.(1)-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy- Bio1_000935 Ventolin 2-(tert-Butylamino)-1-(4-hydroxy-3-hydroxymethylphenyl)ethanol Broncovaleas Volmax 4-[(1S)-1-hydroxy-2-(propylamino)ethyl]-2-(hydroxymethyl)phenol, oxamethane Butotal CHEBI:2549 AB0011383 SC-22638 NDAUXUAQIAJITI-UHFFFAOYSA-N Solbutamol Pharmakon1600-01500677 Spreor ProAir R,S-Albuterol I06-0331 Sabutamol KBioGR_001294 Salbulin Lopac0_001090 Salbutamol impurity I (1RS)-2-[(1,1-dimethylethyl) MCULE-4493408325 Salbutamol-d9 NCGC00015955-07 Salbuvent NCGC00015955-16 AC1L1CVO DB01001 AKOS007930174 DSSTox_RID_76042 Albuterol, United States Pharmacopeia (USP) Reference Standard FT-0630453 Alti-Salbutamol ST075204 Asmasal Tobybron (l)-albuterol AX8136202 Ventalin inhaler 1,3-Benzenedimethanol, alpha(sup 1)-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-, (+-)- BPBio1_000171 Ventolin Rotacaps Bugonol Zaperin 4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol C-14301 AB00052154 Cobutolin [ Show all ]
Inchi Key	NDAUXUAQIAJITI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
PubChem CID	2083
ChEMBL	CHEMBL714
IUPHAR	558
BindingDB	25769
DrugBank	DB01001
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	8.51 -	PMID2836587	ChEMBL
-Delta G	10.7 -	PMID2836587	ChEMBL
EC50	19.0 nM	PMID19245211	BindingDB
EC50	25.0 nM	PMID22178551	BindingDB
EC50	25.12 nM	PMID22178551	ChEMBL
EC50	68.0 nM	PMID20402514	BindingDB,ChEMBL
EC50	199.53 nM	PMID21652207	ChEMBL
EC50	200.0 nM	PMID21652207	BindingDB
Efficacy	45.0 %	PMID20402514	ChEMBL
IC50	810.2 nM	DrugMatrix in vitro pharmacology data	ChEMBL
IC50	980.0 nM	PMID19245211	BindingDB,ChEMBL
IC50	1995.0 nM	PMID22178551	BindingDB
IC50	1995.26 nM	PMID22178551	ChEMBL
Intrinsic activity	0.8 -	PMID21652207	ChEMBL
Kd	759.0 nM	PMID15655528	BindingDB
Ki	501.187 nM	PMID16051698	PDSP
Ki	501.19 nM	PMID16051698	BindingDB
Ki	510.0 nM	PMID19245211	PDSP,BindingDB,ChEMBL
Ki	557.0 nM	DrugMatrix in vitro pharmacology data	ChEMBL
Ki	794.0 - 1580.0 nM	PMID10531390, PMID15655528	IUPHAR
Ki	1828.0 nM	PMID20402514	PDSP,BindingDB,ChEMBL
Ki	2170.0 nM	PMID14730417	PDSP,BindingDB
Ki	2700.0 nM	PMID8699	BindingDB
TIME	0.3167 hr	PMID24900851	ChEMBL

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