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	CHEMBL364418
Molecular formula	C25H25FN6S
IUPAC name	4-[3-(6-fluoroquinolin-2-yl)-5-[2-(1H-indol-3-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]butan-1-amine
Molecular weight	460.575
Hydrogen bond acceptor	6
Hydrogen bond donor	2
XlogP	4.1
Synonyms	BDBM50169469 4-{3-(6-Fluoro-quinolin-2-yl)-5-[2-(1H-indol-3-yl)-ethylsulfanyl]-[1,2,4]triazol-4-yl}-butylamine
Inchi Key	BGUJPVMBMTYIJF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C25H25FN6S/c26-19-8-10-21-17(15-19)7-9-23(29-21)24-30-31-25(32(24)13-4-3-12-27)33-14-11-18-16-28-22-6-2-1-5-20(18)22/h1-2,5-10,15-16,28H,3-4,11-14,27H2
PubChem CID	44397472
ChEMBL	CHEMBL364418
IUPHAR	N/A
BindingDB	50169469
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

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
23433	Somatostatin receptor type 2	P30874	SSTR2	Homo sapiens (Human)	369
23432	Somatostatin receptor type 5	P35346	SSTR5	Homo sapiens (Human)	364

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