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

NameCHEMBL320502
Molecular formulaC28H35F3N4O3
IUPAC name(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(Z)-N-methoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone
Molecular weight532.608
Hydrogen bond acceptor8
Hydrogen bond donor0
XlogP4.2
SynonymsPyridine, 3-[[4-[(Z)-(methoxyimino)[4-(trifluoromethyl)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-methoxy-C-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone
(2,4-Dimethyl-1-oxy-pyridin-3-yl)-{4-[methoxyimino-(4-trifluoromethyl-phenyl)-methyl]-4''-methyl-[1,4'']bipiperidinyl-1''-yl}-methanone
BDBM50115531
Inchi KeyJOMKXVYAEOFACX-WGPBWIAQSA-N
Inchi IDInChI=1S/C28H35F3N4O3/c1-19-9-16-35(37)20(2)24(19)26(36)33-17-12-27(3,13-18-33)34-14-10-22(11-15-34)25(32-38-4)21-5-7-23(8-6-21)28(29,30)31/h5-9,16,22H,10-15,17-18H2,1-4H3/b32-25+
PubChem CID9579326
ChEMBLCHEMBL320502
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
156033C-C chemokine receptor type 5P51682Ccr5Mus musculus (Mouse)354

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