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 DMFold 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

You can:

Ligand

NameSMR000146590
Molecular formulaC14H14N2O4S
IUPAC nameS-[1-(1-acetylindol-3-yl)-2-nitroethyl] ethanethioate
Molecular weight306.336
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP1.9
SynonymsAC1MWJ38
cid_3775080
Oprea1_481875
SR-01000389861-1
AKOS021983253
[ Show all ]
Inchi KeyHUTFFQPOGUXDQI-UHFFFAOYSA-N
Inchi IDInChI=1S/C14H14N2O4S/c1-9(17)15-7-12(11-5-3-4-6-13(11)15)14(8-16(19)20)21-10(2)18/h3-7,14H,8H2,1-2H3
PubChem CID3775080
ChEMBLCHEMBL1458812
IUPHARN/A
BindingDB42045
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
124585G-protein coupled receptor 55Q9Y2T6GPR55Homo sapiens (Human)319
124583Galanin receptor type 2O43603GALR2Homo sapiens (Human)387
124584Neuropeptide S receptorQ6W5P4NPSR1Homo sapiens (Human)371

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