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	Type-2 angiotensin II receptor
Species	Homo sapiens (Human)
Gene	AGTR2
Synonym	AT2 MRX88 Agtr2 angiotensin II receptor angiotensin II receptor, type 2 angiotensin II type 2 receptor Angiotensin II type-2 receptor AT2 receptor angiotensin receptor 2 AT2R AT2-R [ Show all ]
Disease	Postherpetic neuralgia Hypertension
Length	363
Amino acid sequence	MKGNSTLATTSKNITSGLHFGLVNISGNNESTLNCSQKPSDKHLDAIPILYYIIFVIGFLVNIVVVTLFCCQKGPKKVSSIYIFNLAVADLLLLATLPLWATYYSYRYDWLFGPVMCKVFGSFLTLNMFASIFFITCMSVDRYQSVIYPFLSQRRNPWQASYIVPLVWCMACLSSLPTFYFRDVRTIEYLGVNACIMAFPPEKYAQWSAGIALMKNILGFIIPLIFIATCYFGIRKHLLKTNSYGKNRITRDQVLKMAAAVVLAFIICWLPFHVLTFLDALAWMGVINSCEVIAVIDLALPFAILLGFTNSCVNPFLYCFVGNRFQQKLRSVFRVPITWLQGKRESMSCRKSSSLREMETFVS
UniProt	P50052
Protein Data Bank	5xjm, 5unh, 5ung, 5unf
GPCR-HGmod model	P50052
3D structure model	This structure is from PDB ID 5xjm.
BioLiP	BL0419199, BL0375199,BL0375200, BL0375198, BL0375196,BL0375197
Therapeutic Target Database	T09909
ChEMBL	CHEMBL4607
IUPHAR	35
DrugBank	BE0003426

Ligand

Name	CHEMBL74144
Molecular formula	C35H34FN5O6S
IUPAC name	3-methylbutyl N-[2-[4-[[2-ethyl-4-oxo-6-(pyridine-2-carbonylamino)quinazolin-3-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
Molecular weight	671.744
Hydrogen bond acceptor	9
Hydrogen bond donor	2
XlogP	5.5
Synonyms	BDBM50283311 2-ethyl-3-(3-fluoro-2''-(3-methyl-butyloxycarbonylaminosulphonyl)-biphenyl-4-ylmethyl)-6-(2-pyridylcarbonylamino)-3H-quinazolin-4-one
Inchi Key	ARHOSTGQGGKVFS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C35H34FN5O6S/c1-4-32-39-29-15-14-25(38-33(42)30-10-7-8-17-37-30)20-27(29)34(43)41(32)21-24-13-12-23(19-28(24)36)26-9-5-6-11-31(26)48(45,46)40-35(44)47-18-16-22(2)3/h5-15,17,19-20,22H,4,16,18,21H2,1-3H3,(H,38,42)(H,40,44)
PubChem CID	44315059
ChEMBL	CHEMBL74144
IUPHAR	N/A
BindingDB	50283311
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Experimental Data

Parameter	Value	Reference	Database source
IC50	37.0 nM	, Bioorg. Med. Chem. Lett., (1994) 4:19:2337	BindingDB,ChEMBL

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