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

NameCHEMBL31388
Molecular formulaC27H39N5O5
IUPAC name3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]pentanoyl]amino]propanoyl]amino]propanoic acid
Molecular weight513.639
Hydrogen bond acceptor5
Hydrogen bond donor5
XlogP2.3
SynonymsBDBM50403473
Inchi KeyGSRUXCOSJXLLMZ-XZOQPEGZSA-N
Inchi IDInChI=1S/C27H39N5O5/c1-17(2)14-22(31-27(37)32-12-9-18(3)10-13-32)26(36)30-23(25(35)28-11-8-24(33)34)15-19-16-29-21-7-5-4-6-20(19)21/h4-7,16-18,22-23,29H,8-15H2,1-3H3,(H,28,35)(H,30,36)(H,31,37)(H,33,34)/t22-,23+/m0/s1
PubChem CID44279333
ChEMBLCHEMBL31388
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
104393Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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