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

NameCHEMBL171051
Molecular formulaC29H34N4O5
IUPAC name2-[(2S,5S)-5-benzyl-1-[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoyl]-3-oxopiperazin-2-yl]acetic acid
Molecular weight518.614
Hydrogen bond acceptor5
Hydrogen bond donor4
XlogP3.3
SynonymsBDBM50284152
{(2S,5S)-5-Benzyl-1-[(S)-2-(2-1H-indol-3-yl-acetylamino)-hexanoyl]-3-oxo-piperazin-2-yl}-acetic acid
Inchi KeyYECRHLDUXBKSFB-TUSQITKMSA-N
Inchi IDInChI=1S/C29H34N4O5/c1-2-3-12-24(32-26(34)15-20-17-30-23-13-8-7-11-22(20)23)29(38)33-18-21(14-19-9-5-4-6-10-19)31-28(37)25(33)16-27(35)36/h4-11,13,17,21,24-25,30H,2-3,12,14-16,18H2,1H3,(H,31,37)(H,32,34)(H,35,36)/t21-,24-,25-/m0/s1
PubChem CID44382486
ChEMBLCHEMBL171051
IUPHARN/A
BindingDB50284152
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
407928Cholecystokinin receptor type AO08786CckarMus musculus (Mouse)436
407927Gastrin/cholecystokinin type B receptorP56481CckbrMus musculus (Mouse)453

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