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

NameCHEMBL1762702
Molecular formulaC28H36ClN7O2
IUPAC name2-[4-[2-[2-(4-chlorophenyl)ethylamino]pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxypropyl)-N-(pyridin-4-ylmethyl)acetamide
Molecular weight538.093
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP3.5
SynonymsBDBM50340747
2-(4-(2-(4-chlorophenethylamino)pyrimidin-4-yl)piperazin-1-yl)-N-(3-methoxypropyl)-N-(pyridin-4-ylmethyl)acetamide
Inchi KeyBVFXQUSSAAQIQC-UHFFFAOYSA-N
Inchi IDInChI=1S/C28H36ClN7O2/c1-38-20-2-15-36(21-24-7-11-30-12-8-24)27(37)22-34-16-18-35(19-17-34)26-10-14-32-28(33-26)31-13-9-23-3-5-25(29)6-4-23/h3-8,10-12,14H,2,9,13,15-22H2,1H3,(H,31,32,33)
PubChem CID54580025
ChEMBLCHEMBL1762702
IUPHARN/A
BindingDB50340747
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
33689Mas-related G-protein coupled receptor member X1Q96LB2MRGPRX1Homo sapiens (Human)322

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