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

NameCHEMBL117821
Molecular formulaC31H24N2O4
IUPAC name(11E)-11-[2-[5-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
Molecular weight488.543
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP4.8
SynonymsSCHEMBL9044183
11-{2-[5-(Hydroxy-phenyl-methyl)-benzoimidazol-1-yl]-ethylidene}-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid (H2O)
(E)-11-[2-[5-(alpha-Hydroxybenzyl)-1H-benzimidazol-1-yl]ethylidene]-6,11-dihydrodibenz[b,e]oxepin-2-carboxylic acid
BDBM50002818
Inchi KeyAEKGHOUHXTWVTG-AFUMVMLFSA-N
Inchi IDInChI=1S/C31H24N2O4/c34-30(20-6-2-1-3-7-20)21-10-12-28-27(17-21)32-19-33(28)15-14-25-24-9-5-4-8-23(24)18-37-29-13-11-22(31(35)36)16-26(25)29/h1-14,16-17,19,30,34H,15,18H2,(H,35,36)/b25-14+
PubChem CID10480645
ChEMBLCHEMBL117821
IUPHARN/A
BindingDB50002818
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
3554Thromboxane A2 receptorP21731TBXA2RHomo sapiens (Human)343

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