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

NameCHEMBL211462
Molecular formulaC25H31F4N3O
IUPAC name1-[4-[2-[(1S)-1-amino-3-methylbutyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
Molecular weight465.537
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP4.8
SynonymsBDBM50189201
(S)-1-(4-(2-(1-amino-3-methylbutyl)-4-(trifluoromethyl)phenyl)piperazin-1-yl)-3-(2-fluorophenyl)propan-1-one
Inchi KeyAKQUFOFELDSFGJ-QFIPXVFZSA-N
Inchi IDInChI=1S/C25H31F4N3O/c1-17(2)15-22(30)20-16-19(25(27,28)29)8-9-23(20)31-11-13-32(14-12-31)24(33)10-7-18-5-3-4-6-21(18)26/h3-6,8-9,16-17,22H,7,10-15,30H2,1-2H3/t22-/m0/s1
PubChem CID44415369
ChEMBLCHEMBL211462
IUPHARN/A
BindingDB50189201
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
7801Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332

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