Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER C-I-TASSER QUARK C-QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH Threapp BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe 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 SVMSEQ NeBcon ResPRE TripletRes WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner

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

You can:

Ligand

NameMLS000080863
Molecular formulaC14H20N2O3S
IUPAC name(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
Molecular weight296.385
Hydrogen bond acceptor4
Hydrogen bond donor3
XlogP2.3
SynonymsAKOS005503752
MolPort-002-655-894
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CHEMBL1577713
SMR000045900
[ Show all ]
Inchi KeyAAOBSPUWTDJXRC-LBPRGKRZSA-N
Inchi IDInChI=1S/C14H20N2O3S/c1-9-4-5-11(10(2)8-9)15-14(19)16-12(13(17)18)6-7-20-3/h4-5,8,12H,6-7H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
PubChem CID664998
ChEMBLN/A
IUPHARN/A
BindingDB30780
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
3765-hydroxytryptamine receptor 1AP08908HTR1AHomo sapiens (Human)422

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