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

NameMLS000058307
Molecular formulaC21H28N2O5S
IUPAC name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
Molecular weight420.524
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP3.4
SynonymsBDBM82608
MolPort-005-508-044
2-acetamido-4,5-dimethyl-thiophene-3-carboxylic acid [2-keto-2-[1-(2-methoxy-1-methyl-ethyl)-2,5-dimethyl-pyrrol-3-yl]ethyl] ester
cid_2999467
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 2-acetamido-4,5-dimethyl-thiophene-3-carboxylate
[ Show all ]
Inchi KeyAFCCVBSTSKZFDS-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H28N2O5S/c1-11-8-17(14(4)23(11)12(2)9-27-7)18(25)10-28-21(26)19-13(3)15(5)29-20(19)22-16(6)24/h8,12H,9-10H2,1-7H3,(H,22,24)
PubChem CID2999467
ChEMBLCHEMBL1548195
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
4029Thyrotropin receptorP16473TSHRHomo sapiens (Human)764

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