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

NameCHEMBL474502
Molecular formulaC20H18Cl2N2O4S2
IUPAC name2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
Molecular weight485.394
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP3.8
SynonymsBDBM50277444
SCHEMBL992456
2-(10-(3,4-dichlorophenylthio)-1-(methylsulfonyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl)acetic acid
Inchi KeyAZEWLQWEZLEILO-UHFFFAOYSA-N
Inchi IDInChI=1S/C20H18Cl2N2O4S2/c1-30(27,28)20-17-15(6-7-23-20)24-8-2-3-11(9-16(25)26)18(24)19(17)29-12-4-5-13(21)14(22)10-12/h4-7,10-11H,2-3,8-9H2,1H3,(H,25,26)
PubChem CID10028338
ChEMBLCHEMBL474502
IUPHARN/A
BindingDB50277444
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
18083Prostaglandin D2 receptorQ13258PTGDRHomo sapiens (Human)359
18084Thromboxane A2 receptorP21731TBXA2RHomo sapiens (Human)343

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