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

NameCHEMBL189694
Molecular formulaC28H28O5S
IUPAC name2-[[3-[2-(1,1-diphenylpropylsulfanyl)ethyl]-2-(hydroxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
Molecular weight476.587
Hydrogen bond acceptor6
Hydrogen bond donor2
XlogP5.9
SynonymsBDBM50171479
{3-[2-(1,1-Diphenyl-propylsulfanyl)-ethyl]-2-hydroxymethyl-benzofuran-7-yloxy}-acetic acid
Inchi KeyANAJKRIABHPZSH-UHFFFAOYSA-N
Inchi IDInChI=1S/C28H28O5S/c1-2-28(20-10-5-3-6-11-20,21-12-7-4-8-13-21)34-17-16-22-23-14-9-15-24(32-19-26(30)31)27(23)33-25(22)18-29/h3-15,29H,2,16-19H2,1H3,(H,30,31)
PubChem CID11260506
ChEMBLCHEMBL189694
IUPHARN/A
BindingDB50171479
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
9392Prostacyclin receptorP43119PTGIRHomo sapiens (Human)386
9393Thromboxane A2 receptorP21731TBXA2RHomo sapiens (Human)343

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