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

NameCHEMBL106558
Molecular formulaC29H40N4O5S
IUPAC name(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(Z)-N-ethoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone
Molecular weight556.722
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP2.9
SynonymsBDBM50115537
Pyridine, 3-[[4-[(Z)-(ethoxyimino)[4-(methylsulfonyl)phenyl]methyl]-4'-methyl[1,4'-bipiperidin]-1'-yl]carbonyl]-2,4-dimethyl-, 1-oxide
(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)-[4-[4-[(Z)-N-ethoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone
(2,4-Dimethyl-1-oxy-pyridin-3-yl)-{4-[ethoxyimino-(4-methanesulfonyl-phenyl)-methyl]-4''-methyl-[1,4'']bipiperidinyl-1''-yl}-methanone
Inchi KeyXUKFFCVBZPYDCD-KDJFERLWSA-N
Inchi IDInChI=1S/C29H40N4O5S/c1-6-38-30-27(23-7-9-25(10-8-23)39(5,36)37)24-12-16-32(17-13-24)29(4)14-19-31(20-15-29)28(34)26-21(2)11-18-33(35)22(26)3/h7-11,18,24H,6,12-17,19-20H2,1-5H3/b30-27+
PubChem CID9579332
ChEMBLCHEMBL106558
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
401184C-C chemokine receptor type 5P51682Ccr5Mus musculus (Mouse)354

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