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

NameCHEMBL1681858
Molecular formulaC24H29Cl2N5O2
IUPAC name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]-2-oxopiperidin-4-yl]-3-methylpiperazin-1-yl]-N-methylpyridine-3-carboxamide
Molecular weight490.429
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP3.2
SynonymsBDBM50337226
5-chloro-6-((3S)-4-(1-(4-chlorobenzyl)-2-oxopiperidin-4-yl)-3-methylpiperazin-1-yl)-N-methylnicotinamide
Inchi KeyASJOUHJGEOKEFO-DJZRFWRSSA-N
Inchi IDInChI=1S/C24H29Cl2N5O2/c1-16-14-30(23-21(26)11-18(13-28-23)24(33)27-2)9-10-31(16)20-7-8-29(22(32)12-20)15-17-3-5-19(25)6-4-17/h3-6,11,13,16,20H,7-10,12,14-15H2,1-2H3,(H,27,33)/t16-,20?/m0/s1
PubChem CID53318561
ChEMBLCHEMBL1681858
IUPHARN/A
BindingDB50337226
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
13215C-X-C chemokine receptor type 3P49682CXCR3Homo sapiens (Human)368

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