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

NameCHEMBL117476
Molecular formulaC18H22ClN5O
IUPAC name2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
Molecular weight359.858
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP2.6
Synonyms2-[3-[2-(3-Chloro-N-methylanilino)ethylamino]propyl]-1,2,4-triazolo[4,3-a]pyridine-3(2H)-one
Inchi KeyJHRGBWKUHXNWKQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C18H22ClN5O/c1-22(16-7-4-6-15(19)14-16)13-10-20-9-5-12-24-18(25)23-11-3-2-8-17(23)21-24/h2-4,6-8,11,14,20H,5,9-10,12-13H2,1H3
PubChem CID10760958
ChEMBLCHEMBL117476
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
4476765-hydroxytryptamine receptor 2AP14842Htr2aRattus norvegicus (Rat)471
151230D(2) dopamine receptorP61169Drd2Rattus norvegicus (Rat)444
447675Histamine H1 receptorP30546HRH1Bos taurus (Bovine)491

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