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

NameCHEMBL221413
Molecular formulaC26H31FN2O4
IUPAC name2-[2-[4-[1-(2-ethoxyethyl)-6-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
Molecular weight454.542
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP1.7
SynonymsBDBM50156857
SCHEMBL6781750
2-(2-(4-(1-(2-ethoxyethyl)-6-fluoro-1H-indol-3-yl)piperidin-1-yl)ethoxy)benzoic acid
Inchi KeyBVRIYQUZSCWOSG-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H31FN2O4/c1-2-32-15-14-29-18-23(21-8-7-20(27)17-24(21)29)19-9-11-28(12-10-19)13-16-33-25-6-4-3-5-22(25)26(30)31/h3-8,17-19H,2,9-16H2,1H3,(H,30,31)
PubChem CID11293983
ChEMBLCHEMBL221413
IUPHARN/A
BindingDB50156857
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
33992Histamine H1 receptorP31389HRH1Cavia porcellus (Guinea pig)488
33991Histamine H2 receptorP25021HRH2Homo sapiens (Human)359

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