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	CHEMBL121872
Molecular formula	C34H39BrFN5O6S
IUPAC name	tert-butyl N-[2-[4-[[1-[2-bromo-5-(butylcarbamoyl)phenyl]-5-oxo-3-propyl-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
Molecular weight	744.677
Hydrogen bond acceptor	8
Hydrogen bond donor	2
XlogP	6.5
Synonyms	N-Butyl-4-bromo-3-[[3-propyl-4,5-dihydro-5-oxo-4-[[3-fluoro-2'-[(tert-butoxycarbonyl)sulfamoyl]biphenyl-4-yl]methyl]-1H-1,2,4-triazol]-1-yl]benzamide 4-Bromo-N-butyl-3-[4-(3-fluoro-2''-(N-t-butyloxycarbonyl)-Sulfanamido-biphenyl-4-ylmethyl)-5-oxo-3-propyl-4,5-dihydro-[1,2,4]triazol-1-yl]-benzamide BDBM50030696
Inchi Key	CWWVFQMJNYJQKE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C34H39BrFN5O6S/c1-6-8-18-37-31(42)23-16-17-26(35)28(20-23)41-33(44)40(30(38-41)11-7-2)21-24-15-14-22(19-27(24)36)25-12-9-10-13-29(25)48(45,46)39-32(43)47-34(3,4)5/h9-10,12-17,19-20H,6-8,11,18,21H2,1-5H3,(H,37,42)(H,39,43)
PubChem CID	11765560
ChEMBL	CHEMBL121872
IUPHAR	N/A
BindingDB	50030696
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.

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
52509	Type-1 angiotensin II receptor	P34976	AGTR1	Oryctolagus cuniculus (Rabbit)	359
52511	Type-1 angiotensin II receptor	P30556	AGTR1	Homo sapiens (Human)	359
52510	Type-2 angiotensin II receptor	P35351	Agtr2	Rattus norvegicus (Rat)	363
52512	Type-2 angiotensin II receptor	P50052	AGTR2	Homo sapiens (Human)	363

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