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

NameCHEMBL409045
Molecular formulaC48H63N9O7
IUPAC name(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-aminopentanoyl]-N-[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Molecular weight878.088
Hydrogen bond acceptor8
Hydrogen bond donor8
XlogP3.6
SynonymsAc-Phe-Orn-Pro-hle-Trp-Phe-NH2
BDBM50192047
Inchi KeyCPEOAVXCFOOQLL-YPFSONEJSA-N
Inchi IDInChI=1S/C48H63N9O7/c1-30(2)22-23-37(44(60)56-41(28-34-29-51-36-19-11-10-18-35(34)36)46(62)55-39(43(50)59)26-32-14-6-4-7-15-32)53-47(63)42-21-13-25-57(42)48(64)38(20-12-24-49)54-45(61)40(52-31(3)58)27-33-16-8-5-9-17-33/h4-11,14-19,29-30,37-42,51H,12-13,20-28,49H2,1-3H3,(H2,50,59)(H,52,58)(H,53,63)(H,54,61)(H,55,62)(H,56,60)/t37-,38+,39-,40+,41-,42+/m1/s1
PubChem CID44417117
ChEMBLCHEMBL409045
IUPHARN/A
BindingDB50192047
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
47266C5a anaphylatoxin chemotactic receptor 1P21730C5AR1Homo sapiens (Human)350

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