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	CHEMBL313222
Molecular formula	C29H31N7O
IUPAC name	5-butyl-2-(3-phenylpropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
Molecular weight	493.615
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	5.6
Synonyms	5-Butyl-2-(3-phenyl-propyl)-4-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one BDBM50044364 L006303 5-Butyl-2-(3-phenyl-propyl)-4-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one 4-[[2'-(1H-Tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl]-2-(3-phenylpropyl)-5-butyl-2H-1,2,4-triazol-3(4H)-one SCHEMBL7399866 [ Show all ]
Inchi Key	CSQXFYGNSGJKRX-UHFFFAOYSA-N
Inchi ID	InChI=1S/C29H31N7O/c1-2-3-15-27-32-36(20-9-12-22-10-5-4-6-11-22)29(37)35(27)21-23-16-18-24(19-17-23)25-13-7-8-14-26(25)28-30-33-34-31-28/h4-8,10-11,13-14,16-19H,2-3,9,12,15,20-21H2,1H3,(H,30,31,33,34)
PubChem CID	14956804
ChEMBL	CHEMBL313222
IUPHAR	N/A
BindingDB	50044364
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	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
49657	Type-1 angiotensin II receptor	P34976	AGTR1	Oryctolagus cuniculus (Rabbit)	359
49658	Type-1B angiotensin II receptor	P29089	Agtr1b	Rattus norvegicus (Rat)	359

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