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 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

NameCHEMBL2208068
Molecular formulaC24H32N6O4
IUPAC name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-(3-methoxyphenyl)acetyl]amino]pentanamide
Molecular weight468.558
Hydrogen bond acceptor5
Hydrogen bond donor5
XlogP0.6
SynonymsN/A
Inchi KeySJSMBICFNYKMIK-PMACEKPBSA-N
Inchi IDInChI=1S/C24H32N6O4/c1-34-18-10-5-9-17(13-18)15-21(31)29-19(11-6-12-28-24(26)27)23(33)30-20(22(25)32)14-16-7-3-2-4-8-16/h2-5,7-10,13,19-20H,6,11-12,14-15H2,1H3,(H2,25,32)(H,29,31)(H,30,33)(H4,26,27,28)/t19-,20-/m0/s1
PubChem CID71452567
ChEMBLCHEMBL2208068
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
316096Neuropeptide FF receptor 1Q9GZQ6NPFFR1Homo sapiens (Human)430
316095Neuropeptide FF receptor 2Q9Y5X5NPFFR2Homo sapiens (Human)522

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417