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

You can:

Ligand

NameCHEMBL103388
Molecular formulaC24H31N5O3S
IUPAC nameN-[4-[[5-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]phenyl]acetamide
Molecular weight469.604
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP1.8
SynonymsBDBM50422029
SCHEMBL8807080
2-[[3-[2-(Dimethylamino)ethyl]-1H-indol-5-yl]methyl]-5-[4-(acetylamino)benzyl]-1,2,5-thiadiazolidine 1,1-dioxide
Inchi KeyHLROMXIAWNSEJU-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H31N5O3S/c1-18(30)26-22-7-4-19(5-8-22)16-28-12-13-29(33(28,31)32)17-20-6-9-24-23(14-20)21(15-25-24)10-11-27(2)3/h4-9,14-15,25H,10-13,16-17H2,1-3H3,(H,26,30)
PubChem CID10412397
ChEMBLCHEMBL103388
IUPHARN/A
BindingDB50422029
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
1181695-hydroxytryptamine receptor 1DP79400HTR1DSus scrofa (Pig)291
1181685-hydroxytryptamine receptor 2AP14842Htr2aRattus norvegicus (Rat)471
1181705-hydroxytryptamine receptor 5AP47898HTR5AHomo sapiens (Human)357

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