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

NameSMR001246036
Molecular formulaC23H22F2N2O5S
IUPAC name[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
Molecular weight476.495
Hydrogen bond acceptor9
Hydrogen bond donor1
XlogP4.8
SynonymsMLS003913724
AKOS033453254
Z15936027
MCULE-2828236423
(2-{[(2,5-dimethylphenyl)carbamoyl]methyl}-1,3-thiazol-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
[ Show all ]
Inchi KeyAGFQCRRDQHBAGU-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H22F2N2O5S/c1-13-4-5-14(2)17(8-13)27-20(28)10-21-26-16(12-33-21)11-31-22(29)15-6-7-18(32-23(24)25)19(9-15)30-3/h4-9,12,23H,10-11H2,1-3H3,(H,27,28)
PubChem CID16251697
ChEMBLCHEMBL1866184
IUPHARN/A
BindingDBN/A
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
463471Parathyroid hormone/parathyroid hormone-related peptide receptorQ03431PTH1RHomo sapiens (Human)593

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