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	MLS000103088
Molecular formula	C17H20N2OS
IUPAC name	6-butylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
Molecular weight	300.42
Hydrogen bond acceptor	3
Hydrogen bond donor	1
XlogP	3.2
Synonyms	SR-01000110643 6-butylsulfanyl-4-(2-methylphenyl)-2-oxidanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile CHEMBL1570968 MCULE-5880211262 STK849440 2-(butylthio)-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile AKOS001059233 MolPort-002-351-923 6-(butylthio)-2-keto-4-(o-tolyl)-3,4-dihydro-1H-pyridine-5-carbonitrile BDBM37490 SR-01000110643-1 2-(butylsulfanyl)-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile 6-butylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile cid_3772589 Z56910212 AKOS005629641 SMR000015788 6-(butylthio)-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile STK826229 2-(butylsulfanyl)-6-hydroxy-4-(2-methylphenyl)-4,5-dihydropyridine-3-carbonitrile AC1MXWOW HMS2251K09 MolPort-000-793-629 488827-24-3 AKOS016880672 [ Show all ]
Inchi Key	AAFJMTJWSYZCLD-UHFFFAOYSA-N
Inchi ID	InChI=1S/C17H20N2OS/c1-3-4-9-21-17-15(11-18)14(10-16(20)19-17)13-8-6-5-7-12(13)2/h5-8,14H,3-4,9-10H2,1-2H3,(H,19,20)
PubChem CID	3772589
ChEMBL	CHEMBL1570968
IUPHAR	N/A
BindingDB	37490
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
166	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
165	Sphingosine 1-phosphate receptor 3	Q99500	S1PR3	Homo sapiens (Human)	378

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