Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameMLS000103088
Molecular formulaC17H20N2OS
IUPAC name6-butylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
Molecular weight300.42
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP3.2
Synonyms2-(butylsulfanyl)-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
2-(butylsulfanyl)-6-hydroxy-4-(2-methylphenyl)-4,5-dihydropyridine-3-carbonitrile
2-(butylthio)-4-(2-methylphenyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
488827-24-3
6-(butylthio)-2-keto-4-(o-tolyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
[ Show all ]
Inchi KeyAAFJMTJWSYZCLD-UHFFFAOYSA-N
Inchi IDInChI=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 CID3772589
ChEMBLCHEMBL1570968
IUPHARN/A
BindingDB37490
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
166Glucagon-like peptide 1 receptorP43220GLP1RHomo sapiens (Human)463
165Sphingosine 1-phosphate receptor 3Q99500S1PR3Homo sapiens (Human)378

yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218