Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Go to the GPCR, ligand, or experimental data tables.
Go to the experimental data table for text mining information in PubMed ID column.
Go to the GPCR page and check other ligands which interact with it.
Go to the ligand page and check other GPCRs which it interacts with.
Go back to previous page.

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	tulobuterol
Molecular formula	C12H18ClNO
IUPAC name	2-(tert-butylamino)-1-(2-chlorophenyl)ethanol
Molecular weight	227.732
Hydrogen bond acceptor	2
Hydrogen bond donor	2
XlogP	2.3
Synonyms	2-tert-Butylamino-1-(2-chlorphenyl)ethanol AC1L1KQ2 Atenos (TN) CCG-205223 DivK1c_000712 Hokunalin (TN) KBioGR_000811 NCGC00016034-02 SPBio_001651 .alpha.-[(tert-Butylamino)methyl]-o-chlorobenzyl alcohol Tulobuterol [INN:BAN:JAN] AKOS010122688 BRD-A37441042-003-02-2 CHEMBL1159717 HMS2090E11 KBio1_000712 L013403 NINDS_000712 Spectrum4_000206 2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol 2-Chloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanol VU0244437-2 AB00053692-02 API0000875 C12H18ClNO HN-078 KBio2_007264 MCULE-2223542666 SBI-0051116.P003 SR-01000076165-4 41570-61-0 ACM41570610 AX8156059 CHEBI:93856 DTXSID7048457 IDI1_000712 KBioSS_002128 NCGC00016034-03 Spectrum2_001616 1-(o-chlorophenyl)-2-tert-butylaminoethanol Tulobuterol (JP17/INN) Tulobuterolum 56776-01-3 (hydrochloride) alpha-((tert-Butylamino)methyl)-o-chlorobenzyl alcohol BSPBio_003440 CTK8G3667 HMS3715J21 KBio2_002128 Lopac0_001149 o-Chloro-\|A-[(tert-butylamino)methyl]benzyl Alcohol Spectrum5_001285 2-(tert-Butylamino)-1-(2-chlorophenyl)ethanol # 2-Chloro-\|A-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol YREYLAVBNPACJM-UHFFFAOYSA-N AB00053692_03 AS-10998 CC-35534 DB12248 Hokunalin KBio3_002943 MolPort-006-396-326 SCHEMBL122692 (+/-)-Tulobuterol ST24039778 Tulobuterol [BAN:INN:JAN] 4CH-024982 AK139994 BDBM50421717 FT-0630620 KB-204908 KS-00000H8U NCGC00162354-01 Spectrum3_001900 2-(tert-butylamino)-1-(2-chlorophenyl)ethan-1-ol Tulobuterolum [INN-Latin] 570T610 AN-090 C-13019 D02151 HN 078 KBio2_004696 LS-30654 Q-201905 Spectrum_001648 2-Chloro-.alpha.-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol [ Show all ]
Inchi Key	YREYLAVBNPACJM-UHFFFAOYSA-N
Inchi ID	InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3
PubChem CID	5606
ChEMBL	CHEMBL1159717
IUPHAR	N/A
BindingDB	50421717
DrugBank	DB12248
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
-Delta G	10.19 -	PMID2836587	ChEMBL
-Log KD	7.18 -	PMID2993621	ChEMBL
cAMP production	61.0 pM min-1 mg-1	PMID2870189	ChEMBL
Concentration	1e-05 M	PMID2870189	ChEMBL
ISA	0.5 -	PMID2870189	ChEMBL
Kd	130.0 nM	PMID2870189, PMID2993621	BindingDB,ChEMBL
KD app	0.13 uM	PMID2870189	ChEMBL

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417