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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	Salmeterol
Molecular formula	C25H37NO4
IUPAC name	2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
Molecular weight	415.574
Hydrogen bond acceptor	5
Hydrogen bond donor	4
XlogP	3.9
Synonyms	GR 33343X HMS3394H13 Lopac0_001100 2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol NCGC00025247-01 5-[2-[6-(4-Phenylbutoxy)hexylamino]-1-hydroxyethyl]-2-hydroxybenzenemethanol Salmeterol Fluticasone Propionate Mixture ACMC-1C1VM SC-23297 BCP04199 SR-01000076139-6 CC-34358 CS0057 DSSTox_RID_77087 GTPL559 HY-14302 1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl-, (+-)- MLS001424322 2-hydroxymethyl-4-{1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl}phenol Q-101428 94749-08-3 (xinafoate) Salmeterol [USAN:BAN:INN] AKOS005561914 Serevent BRD-A01320529-001-05-9 Tox21_113584 CHEBI:64064 D0L5YV FT-0600807 Glaxo Wellcome brand of salmeterol xinafoate HMS2097N12 (+-)-4-Hydroxy-alpha1-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-1,3-benzenedimethanol KS-00000L6B 1-hydroxy-2-naphthoic acid;4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-methylol-phenol NC00444 4-(1-hydroxy-2-((6-(4-phenylbutoxy)hexyl)amino)ethyl)-2-(hydroxymethyl)phenol AC1L1JPX Salmeterolum [Latin] Astmerole SR-01000076139 C07241 CPD000466295 DSSTox_CID_3571 GR-33343-X HMS3714N12 1,3-Benzenedimethanol, 4-hydroxy-.alpha.1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]- LS-29869 2-(hydroxymethyl)-4-[1-hydroxy-2-({6-[(4-phenylbutyl)oxy]hexyl}amino)ethyl]phenol NCGC00025247-02 Salmeterol Impurity H (Xinafoate Adduct Impurity) Aeromax SC-67460 BDBM25771 STK629186 CCG-101194 CTK4C0163 DTXSID6023571 HMS2052H13 ( inverted question mark) 4-Hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]m-ethyl]-1,3-benzenedimethanol; GR 33343X K590 1,3-Benzenedimethanol, 4-hydroxy-alpha1-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)- MolPort-005-933-084 S 2692 AB00513972 Salmeterol [USAN:INN:BAN] AN-6615 SMR000466295 BSPBio_000910 FT-0674509 GR 33343 X HMS3268K19 (inverted question mark) 4-Hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]m-ethyl]-1,3-benzenedimethanol L000532 136112-01-1 NCGC00015938-03 4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)-2-(hydroxymethyl)phenol Salmeterol (USAN/INN) ACM136112011 SAM001247096 BC202639 SR-01000076139-2 CAS-89365-50-4 CS-2815 DSSTox_GSID_23571 GR-33343X HSDB 7315 1,3-Benzenedimethanol, 4-hydroxy-alpha(sup 1)-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-, (+-)- MLS000759000 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol Prestwick3_000945 89365-50-4 SalMeterol Xinafoate Adduct IMpurity AK173141 SCHEMBL4767 BPBio1_001002 TL80090037 CCG-205176 D05792 Fluticasonepropiponate HMS2090E17 (+-)-4-Hydroxy-alpha'-(((6-(4-phenylbutoxy)hexyl)amino)methyl)-m-xylene-alpha,alpha'-diol KB-146003 1,3-Benzenedimethanol,4-hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]- MRF-0000468 365S504 SALMATEROL AB00513972-07 Salmeterolum API0004131 SN408D C-21992 CHEMBL1263 DB00938 GIIZNNXWQWCKIB-UHFFFAOYSA-N [ Show all ]
Inchi Key	GIIZNNXWQWCKIB-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
PubChem CID	5152
ChEMBL	CHEMBL1263
IUPHAR	559
BindingDB	25771
DrugBank	DB00938
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
Activity	70.0 pM	PMID18226900	ChEMBL
EC50	0.07 nM	PMID17897826, PMID17498952	BindingDB
EC50	0.07 nM	PMID17897826, PMID20804199, PMID17498952	BindingDB,ChEMBL
EC50	0.12 nM	PMID20590599	IUPHAR
EC50	0.251189 nM	PMID19317397, PMID21696967, PMID21925889, PMID20462258	BindingDB
EC50	0.2512 nM	PMID19317397, PMID24359185, PMID21696967, PMID21925889, PMID20462258	ChEMBL
EC50	0.3162 nM	PMID24835980, PMID24813741, PMID22178551	ChEMBL
EC50	0.316228 nM	PMID24835980, PMID24813741, PMID22178551	BindingDB
EC50	0.32 nM	PMID20402514	BindingDB,ChEMBL
EC50	0.33 nM	PMID21310610	BindingDB,ChEMBL
EC50	0.501187 nM	PMID24835980, PMID24813741, PMID22178551	BindingDB
EC50	0.5012 nM	PMID24835980, PMID24813741, PMID22178551	ChEMBL
EC50	0.7943 nM	PMID21723724, PMID22079756, PMID21652207	ChEMBL
EC50	0.794328 nM	PMID21723724, PMID22079756, PMID21652207	BindingDB
Efficacy	30.0 %	PMID20402514	ChEMBL
IC50	5.0 nM	PMID22178551	BindingDB
IC50	5.012 nM	PMID22178551	ChEMBL
Intrinsic activity	0.37 -	PMID19317397, PMID24359185, PMID21696967, PMID21925889, PMID20462258	ChEMBL
Intrinsic activity	0.55 -	PMID21723724, PMID22079756	ChEMBL
Intrinsic activity	0.6 -	PMID21652207	ChEMBL
Intrinsic activity	34.0 %	PMID24835980, PMID24813741, PMID22178551	ChEMBL
Kd	1.47 nM	PMID15655528	BindingDB
Ki	0.18 nM	PMID27132867	BindingDB
Ki	0.18 nM	PMID27132867	ChEMBL
Ki	0.39 nM	PMID20402514	BindingDB,ChEMBL
Ki	0.39 nM	PMID20402514	PDSP
Ki	1.0 nM	PMID15324892	BindingDB,ChEMBL
Ki	1.5 nM	PMID20036561	BindingDB,ChEMBL
Ki	2.4 nM	PMID21310610	BindingDB,ChEMBL
Ki	2.5 nM	PMID24835980, PMID24813741	BindingDB
Ki	2.512 nM	PMID24835980, PMID24813741	ChEMBL
Ki	3.2 nM	PMID20655218, PMID25065493	BindingDB,ChEMBL
Ki	24.6 nM	PMID14730417	PDSP,BindingDB
Ki	25.1189 nM	PMID16051698	PDSP
Ki	25.12 nM	PMID16051698	BindingDB

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