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	Canis lupus familiaris (Dog)
Gene	ADRB2
Synonym	Beta-2 adrenoceptor Beta-2 adrenoreceptor
Disease	N/A for non-human GPCRs
Length	415
Amino acid sequence	MGQPANRSVFLLAPNGSHAPDQGDSQERSEAWVVGMGIVMSLIVLAIVFGNVLVITAIARFERLQTVTNYFITSLACADLVMGLAVVPFGASHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVVILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAKETCCDFFTNQAYAIASSIVSFYLPLVVMVFVYSRVFQVAQRQLQKIDRSEGRFHAQNLSQVEQDGRSGHGHRRSSKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIPKEVYILLNWVGYVNSAFNPLIYCRSPDFRIAFQELLCLRRSSLKAYGNGYSNNSNSRSDYAGEHSGCHLGQEKDSELLCEDPPGTEDRQGTVPSDSVDSQGRNCSTNDSLL
UniProt	P54833
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	CHEMBL2289
IUPHAR	N/A
DrugBank	N/A

Ligand

Name	CHEMBL162513
Molecular formula	C19H24N4O3S
IUPAC name	4-(methanesulfonamido)-N-[(4-phenylpiperazin-2-yl)methyl]benzamide
Molecular weight	388.486
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	1.4
Synonyms	N-[4-(Phenyl)-2-piperazinylmethyl]-4-(methylsulfonylamino)benzamide BDBM50001912 135036-03-2 4-Mappmb AC1L2ZWK SCHEMBL3362658 Benzamide,4-[(methylsulfonyl)amino]-N-[(4-phenyl-2-piperazinyl)methyl]- 4-((Methylsulfonyl)amino)-N-((4-phenylpiperazin-2-yl)methyl)benzamide CTK4B9617 4-Methanesulfonylamino-N-(4-phenyl-piperazin-2-ylmethyl)-benzamide ACMC-20mvmk 4-(methanesulfonamido)-N-[(4-phenylpiperazin-2-yl)methyl]benzamide [ Show all ]
Inchi Key	GIUNEOHGDSNUIQ-UHFFFAOYSA-N
Inchi ID	InChI=1S/C19H24N4O3S/c1-27(25,26)22-16-9-7-15(8-10-16)19(24)21-13-17-14-23(12-11-20-17)18-5-3-2-4-6-18/h2-10,17,20,22H,11-14H2,1H3,(H,21,24)
PubChem CID	131847
ChEMBL	CHEMBL162513
IUPHAR	N/A
BindingDB	50001912
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
IC50	3400.0 nM	PMID1347318	BindingDB,ChEMBL

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