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

NameCHEMBL1762703
Molecular formulaC26H32ClN7O
IUPAC name2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
Molecular weight494.04
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP3.7
Synonyms2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)piperazin-1-yl)-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
BDBM50340748
Inchi KeyNMSVKLQQOOWLRV-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H32ClN7O/c1-2-33(19-22-7-11-28-12-8-22)25(35)20-32-15-17-34(18-16-32)24-10-14-30-26(31-24)29-13-9-21-3-5-23(27)6-4-21/h3-8,10-12,14H,2,9,13,15-20H2,1H3,(H,29,30,31)
PubChem CID54584945
ChEMBLCHEMBL1762703
IUPHARN/A
BindingDB50340748
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
227233Mas-related G-protein coupled receptor member X1Q96LB2MRGPRX1Homo sapiens (Human)322

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