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	CHEMBL191171
Molecular formula	C24H25N5S2
IUPAC name	4-[3-(1-benzothiophen-2-yl)-5-[2-(1H-indol-3-yl)ethylsulfanyl]-1,2,4-triazol-4-yl]butan-1-amine
Molecular weight	447.619
Hydrogen bond acceptor	5
Hydrogen bond donor	2
XlogP	4.8
Synonyms	BDBM50169463 4-{3-Benzo[b]thiophen-2-yl-5-[2-(1H-indol-3-yl)-ethylsulfanyl]-[1,2,4]triazol-4-yl}-butylamine
Inchi Key	AZJHEXSDTVCQFF-UHFFFAOYSA-N
Inchi ID	InChI=1S/C24H25N5S2/c25-12-5-6-13-29-23(22-15-17-7-1-4-10-21(17)31-22)27-28-24(29)30-14-11-18-16-26-20-9-3-2-8-19(18)20/h1-4,7-10,15-16,26H,5-6,11-14,25H2
PubChem CID	44397907
ChEMBL	CHEMBL191171
IUPHAR	N/A
BindingDB	50169463
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
18212	Somatostatin receptor type 2	P30874	SSTR2	Homo sapiens (Human)	369
18213	Somatostatin receptor type 5	P35346	SSTR5	Homo sapiens (Human)	364

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