Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX 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 NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL504349
Molecular formulaC34H42FN5O4
IUPAC name(2S)-2-[(3S)-4-[(2R)-3-(4-fluorophenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-2-oxo-3-propylpiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide
Molecular weight603.739
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogP4.3
SynonymsBDBM50253746
(2S)-N-Methyl-2-[(3S)-4-(N-methyl-L-alanyl-4-fluoro-D-phenylalanyl)-2-oxo-3-propyl-1-piperazinyl]-3-(2-naphthalenyl)propanamide
Inchi KeyAHYGIWNTGDKMRR-SUAIOLNFSA-N
Inchi IDInChI=1S/C34H42FN5O4/c1-5-8-29-34(44)40(30(32(42)37-4)21-24-11-14-25-9-6-7-10-26(25)19-24)18-17-39(29)33(43)28(38-31(41)22(2)36-3)20-23-12-15-27(35)16-13-23/h6-7,9-16,19,22,28-30,36H,5,8,17-18,20-21H2,1-4H3,(H,37,42)(H,38,41)/t22-,28+,29-,30-/m0/s1
PubChem CID25129109
ChEMBLCHEMBL504349
IUPHARN/A
BindingDB50253746
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
5982Melanocortin receptor 3P41968MC3RHomo sapiens (Human)323
5980Melanocortin receptor 4P32245MC4RHomo sapiens (Human)332
5981Melanocyte-stimulating hormone receptorQ01726MC1RHomo sapiens (Human)317

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