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

NameCHEMBL562825
Molecular formulaC22H29NO5S
IUPAC name3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]propoxy]benzoic acid
Molecular weight419.536
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP4.4
SynonymsBDBM50293506
3-(3-(N-(4-butylbenzyl)methylsulfonamido)propoxy)benzoic acid
Inchi KeySCRPHQKECRGPDJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H29NO5S/c1-3-4-7-18-10-12-19(13-11-18)17-23(29(2,26)27)14-6-15-28-21-9-5-8-20(16-21)22(24)25/h5,8-13,16H,3-4,6-7,14-15,17H2,1-2H3,(H,24,25)
PubChem CID45269575
ChEMBLCHEMBL562825
IUPHARN/A
BindingDB50293506
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
311052Prostaglandin E2 receptor EP2 subtypeQ62928Ptger2Rattus norvegicus (Rat)357
311053Prostaglandin E2 receptor EP4 subtypeP43114Ptger4Rattus norvegicus (Rat)488

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