Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-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 WDL-RF ATPbind DockRMSD DeepMSA FASPR

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL1762706
Molecular formulaC27H33ClN6O
IUPAC nameN-benzyl-2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethylacetamide
Molecular weight493.052
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP4.8
SynonymsBDBM50340752
N-benzyl-2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)piperazin-1-yl)-N-ethylacetamide
Inchi KeyMXNMLKLGPPABBZ-UHFFFAOYSA-N
Inchi IDInChI=1S/C27H33ClN6O/c1-2-33(20-23-6-4-3-5-7-23)26(35)21-32-16-18-34(19-17-32)25-13-15-30-27(31-25)29-14-12-22-8-10-24(28)11-9-22/h3-11,13,15H,2,12,14,16-21H2,1H3,(H,29,30,31)
PubChem CID54585913
ChEMBLCHEMBL1762706
IUPHARN/A
BindingDB50340752
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
216658Mas-related G-protein coupled receptor member X1Q96LB2MRGPRX1Homo sapiens (Human)322

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