Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL245295
Molecular formulaC21H21ClN2O6S2
IUPAC name2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfanyl]ethanesulfonic acid
Molecular weight496.977
Hydrogen bond acceptor8
Hydrogen bond donor2
XlogP3.5
Synonyms2-(4-(4-((1-(2-chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)benzylthio)ethanesulfonic acid
2-(4-{4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-isoxazolyl}benzylsulfanyl)ethanesulfonic acid
BBAUSNASLABTDO-UHFFFAOYSA-N
BDBM50211645
SCHEMBL4022864
Inchi KeyBBAUSNASLABTDO-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H21ClN2O6S2/c1-14(17-4-2-3-5-18(17)22)30-21(25)23-19-12-29-24-20(19)16-8-6-15(7-9-16)13-31-10-11-32(26,27)28/h2-9,12,14H,10-11,13H2,1H3,(H,23,25)(H,26,27,28)
PubChem CID11340921
ChEMBLCHEMBL245295
IUPHARN/A
BindingDB50211645
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
19348Lysophosphatidic acid receptor 1Q92633LPAR1Homo sapiens (Human)364
19349Lysophosphatidic acid receptor 1P61794Lpar1Rattus norvegicus (Rat)364

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