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:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL311386
Molecular formula	C34H40FN5O6S
IUPAC name	N-[2-[4-[[2-ethyl-6-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxoquinazolin-3-yl]methyl]-3-fluorophenyl]phenyl]sulfonyl-2-(2-methylpropoxy)acetamide
Molecular weight	665.781
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	4.5
Synonyms	BDBM50283307 4''-[2-Ethyl-6-(3-isopropyl-3-methyl-ureido)-4-oxo-4H-quinazolin-3-ylmethyl]-3''-fluoro-biphenyl-2-sulfonic acid (2-isobutoxy-acetyl)-amide
Inchi Key	BAECZQGANVQWAS-UHFFFAOYSA-N
Inchi ID	InChI=1S/C34H40FN5O6S/c1-7-31-37-29-15-14-25(36-34(43)39(6)22(4)5)17-27(29)33(42)40(31)18-24-13-12-23(16-28(24)35)26-10-8-9-11-30(26)47(44,45)38-32(41)20-46-19-21(2)3/h8-17,21-22H,7,18-20H2,1-6H3,(H,36,43)(H,38,41)
PubChem CID	44315344
ChEMBL	CHEMBL311386
IUPHAR	N/A
BindingDB	50283307
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
18765	Type-1 angiotensin II receptor	P34976	AGTR1	Oryctolagus cuniculus (Rabbit)	359
18767	Type-1 angiotensin II receptor	P30556	AGTR1	Homo sapiens (Human)	359
18764	Type-2 angiotensin II receptor	P35351	Agtr2	Rattus norvegicus (Rat)	363
18766	Type-2 angiotensin II receptor	P50052	AGTR2	Homo sapiens (Human)	363

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