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GPCR

Name	Beta-2 adrenergic receptor
Species	Bos taurus (Bovine)
Gene	ADRB2
Synonym	Beta-2 adrenoceptor Beta-2 adrenoreceptor
Disease	N/A for non-human GPCRs
Length	418
Amino acid sequence	MGQPGNRSVFLLAPNASHAPDQNVTLERDEAWVVGMGILMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGACHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYLAITSPFKYQCLLTKNKARVVILMVWIVSGLTSFLPIQMHWYRASHKEAINCYAKETCCDFFTNQPYAIASSIVSFYLPLVVMVFVYSRVFQVAKRQLQKIDKSEGRFHAQNVSQVEQDGRSGLGQRRTSKFYLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIKDNLIRKEIYILLNWLGYINSAFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGCSSNSNDRTDYTGEQSGYHLGEEKDSELLCEDPPGTENFVNQQGTVPSDSIDSQGRNCSTNDSLL
UniProt	Q28044
Protein Data Bank	N/A
GPCR-HGmod model	N/A
3D structure model	No available structures or models
BioLiP	N/A
Therapeutic Target Database	N/A
ChEMBL	CHEMBL3373
IUPHAR	N/A
DrugBank	N/A

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	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 SBI-0051060.P005 NCGC00258354-01 BCBcMAP01_000116 1,3-Benzenedimethanol, alpha1-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy- TR-008568 BRD-A88254928-001-04-6 35763-26-9 Ventolin Bumol 4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol # Volmax CAS-18559-94-9 AB00052154-08 Combivent AC1Q1MO0 Dilatamol albuterol DTXSID5021255 Almotex Gerivent AN-18804 SR-01000075161-5 Asmatol Suprasma 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 NCGC00024698-03 SCH-13949W Bio1_000446 18559-94-9 Ventalin inhaler Broncho-Spray 4-Hydroxy-3-hydroxymethyl-alpha-((tert-butylamino)methyl)benzyl alcohol Ventolin Rotacaps Butohaler 4-{2-[(tert-butyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol Zaperin Cetsim AB00052154_11 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 (+-)-Albuterol ST075204 Asmol .alpha.1-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-.alpha.,.alpha.'-diol Tobybron 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 Saventol NCGC00024698-06 Servitamol 1,3-Benzenedimethanol, alpha(sup 1)-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy- Tox21_200800 BIS7017 2-t-Butylamino-1-(4-hydroxy-3-hydroxy-3-hydroxymethyl)phenylethanol Ventiloboi BSPBio_000155 4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol Volare easi-breathe Buventol A812971 CHEMBL714 AC-10286 Airomir DSSTox_GSID_21255 Albuterol [USAN] Farcolin alpha-[(tert-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha'-diol Asmanil (alpha1-((tert-butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha-diol) Sultanol Asthalin (TN) 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 SC-22638 NDAUXUAQIAJITI-UHFFFAOYSA-N BCP28423 1-(tert-Butylaminomethyl)-4-hydroxy-m-xylene-.alpha.1,.alpha.3-diol Vencronyl BRD-A88254928-001-05-3 4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol Ventolin (TN) Butamol 4-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-(hydroxymethyl)phenol Vospire CC-23825 AB00052154-09 CS-4556 AccuNeb DivK1c_000943 ALBUTEROL (+/-) EC 242-424-0 alpha'-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol Grafalin AN-7048 SR-01000075161-8 Asmaven .alpha.'-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-.alpha.,.alpha.'-diol Suxar 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 NCGC00024698-04 SCHEMBL10025126 Tox21_110266 Bio1_000935 2-(tert-Butylamino)-1-(4-hydroxy-3-hydroxymethylphenyl)ethanol Ventamol Broncovaleas 4-[(1S)-1-hydroxy-2-(propylamino)ethyl]-2-(hydroxymethyl)phenol, oxamethane Ventoline Butotal ZX-AFC000812 CHEBI:2549 AB0011383 D02147 Aerolin (TN) dl-Salbutamol Albuterol Sulphate Eolene alpha-[(t-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha'-diol HMS1921C04 Arubendol-Salbutamol (+-)-alpha(sup 1)-(((1,1-Dimethylethyl)amino)methyl)-4-hydroxy-1,3-benzenedimethanol ST077150 Asmol Uni-Dose 1,3-Benzenedimethanol, .alpha.(1)-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy- 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 SBB066105 NCGC00024698-07 1,3-Benzenedimethanol, alpha(sup 1)-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-, (+-)- to_000081 BPBio1_000171 Ventodisks Bugonol 4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol Volma C-14301 AB00052154 Cobutolin AC1L1CVO DB01001 AKOS007930174 DSSTox_RID_76042 Albuterol, United States Pharmacopeia (USP) Reference Standard FT-0630453 Alti-Salbutamol Asmasal (l)-albuterol Sultanol N AX8136202 SPBio_001539 Pneumolat SR-01000075161 Proair HFA racemic salbutamol IDI1_000943 Salamol KBioSS_000680 Salbupur Lopac0_001098 Salbutamol sulfate Medolin Salbutamolum NCGC00015955-08 Sallbupp NCGC00024698-02 SC-93513 NINDS_000943 BDBM25769 1-(tert-Butylaminomethyl)-4-hydroxy-m-xylene-alpha1,alpha3-diol Venetlin (Salt/Mix) BRN 2213614 4-Hydroxy-3-hydroxymethyl-.alpha.-((tert-butylamino)methyl)benzyl alcohol Ventolin Inhaler Buto-Asma 4-{2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol VU0243312-5 CCG-39288 AB00052154_10 CS0015 ACM35763269 dl-Albuterol Albuterol (USP) Ecovent alpha(sup 1)-((tert-Butylamino)methyl)-4-hydroxy-m-xylene-alpha,alpha'-diol GTPL558 Anebron ST024764 Asmidon .alpha.1'-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol, hemisulfate Theosal 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 NCGC00024698-05 SCHEMBL4913 1,3-Benzenedimethanol, .alpha.1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy- Tox21_110266_1 Bio1_001424 2-(tert-Butylamino)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanol Ventilan Bronter 4-[(1S)-2-(butylamino)-1-hydroxy-isopropyl]-2-(hydroxymethyl)phenol Volare albuterol HFA Butovent 559S949 AB1006817 D0K5CB AH 3365 DSSTox_CID_1255 Albuterol [USAN:USP] EU-0101090 Alpha-[(t-Butylamino)methyl]-4-hydroxy-m-xylene-alpha,alpha-diol HMS2089I19 Asmadil (+-)-Salbutamol ST24042831 Asthalin [ 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
-Delta G	9.34 -	PMID2836587	ChEMBL
-Log KD	6.58 -	PMID2993621	ChEMBL
cAMP production	122.0 pM min-1 mg-1	PMID2870189	ChEMBL
Concentration	3e-05 M	PMID2870189	ChEMBL
ISA	1.0 -	PMID2870189	ChEMBL
Kd	520.0 nM	PMID2993621	BindingDB,ChEMBL
Kd	570.0 nM	PMID2870189	BindingDB
KD app	0.57 uM	PMID2870189	ChEMBL

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