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	betaxolol
Molecular formula	C18H29NO3
IUPAC name	1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
Molecular weight	307.434
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	2.8
Synonyms	Betoptic S C18H29NO3 CTK8F0838 DTXSID2022674 KERLEDEX 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)propan-2-ol LS-122005 2-Propanol, 1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)- NCGC00015159-11 AB2000495 Q-200713 AS-14125 SW196917-5 Betaxolol HCL BRD-A02759312-003-03-9 CCG-204288 HMS2089I07 KM0772 1-[(4-{2-[(cyclopropylmethyl)oxy]ethyl}phenyl)oxy]-3-[(1-methylethyl)amino]propan-2-ol NCGC00015159-04 NWIUTZDMDHAVTP-UHFFFAOYSA-N AK546815 SCHEMBL23530 beta-Xolol Tox21_110091_1 Betaxololum C-19113 CHEMBL423 DSSTox_GSID_22674 I14-16995 (3-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-2-hydroxypropyl)(propan-2-yl)amine Lokren (TN) 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol NCGC00015159-08 659X187 Prestwick2_000382 AN-1136 SL-75212-10 Betaxolol (INN) Betoptic Betoptic S (TN) CAS-63659-18-7 D03ROX FT-0601531 Kerlone 1-(4-[2-(Cyclopropylmethoxy)ethyl]phenoxy)-3-(isopropylamino)-2-propanol # MolPort-003-845-027 2-Propanol,1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]- NCGC00024863-03 AC-1115 s2091 BC227945 TC-030604 Betaxolol S BRD-A02759312-003-11-2 CHEBI:3082 DB00195 HMS3655P17 (+/-)-1-[p-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)-2-propanol KS-00001F72 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)propan-2-ol NCGC00015159-05 63659-18-7 Prestwick0_000382 AKOS015841671 SL 75212 Betaxololum [INN-Latin] Betoptic (TN) C06849 CS-2452 DSSTox_RID_76685 K005 1-(4-(2-(Cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-2-propanol Lopac0_000193 1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol NCGC00015159-09 A834454 Prestwick3_000382 API0024704 SPBio_002484 Betaxolol (TN) BPBio1_000621 CC-24642 D07526 GTPL549 Kerlone (TN) 1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol MRF-0000336 NCGC00024863-04 AC1L1DIZ SC-23071 BDBM50405521 Tox21_110091 Betaxolol [INN:BAN] BSPBio_000563 DSSTox_CID_2674 HY-B0381 (.+/-.)-1-[p-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)-2-propanol L000125 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)-2-propanol NCGC00015159-06 63659-19-8 (hydrochloride) Prestwick1_000382 ALO-1401-02 SL-75212 Betaxolol (Betoptic) Betazolol [ Show all ]
Inchi Key	NWIUTZDMDHAVTP-UHFFFAOYSA-N
Inchi ID	InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
PubChem CID	2369
ChEMBL	CHEMBL423
IUPHAR	549
BindingDB	50405521
DrugBank	DB00195
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
-Log KD	7.03 -	PMID2993621	ChEMBL
IC50	657.0 nM	PMID6126588	BindingDB,ChEMBL
Kd	186210.0 nM	PMID2993621	BindingDB,ChEMBL
Ratio	17.71 -	PMID6126588	ChEMBL

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