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

NameCHEMBL136210
Molecular formulaC35H44N6O7
IUPAC name2-[(2S,5R,8S,11R,14S)-5-benzyl-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Molecular weight660.772
Hydrogen bond acceptor7
Hydrogen bond donor7
XlogP3.5
SynonymsBDBM50407606
Inchi KeyHIPWCJVUSJIKPZ-BOJCFLQHSA-N
Inchi IDInChI=1S/C35H44N6O7/c1-19(2)14-25-31(44)38-27(16-22-18-36-24-13-9-8-12-23(22)24)32(45)39-28(17-29(42)43)33(46)37-26(15-21-10-6-5-7-11-21)34(47)41-30(20(3)4)35(48)40-25/h5-13,18-20,25-28,30,36H,14-17H2,1-4H3,(H,37,46)(H,38,44)(H,39,45)(H,40,48)(H,41,47)(H,42,43)/t25-,26-,27+,28+,30+/m1/s1
PubChem CID44357080
ChEMBLCHEMBL136210
IUPHARN/A
BindingDB50407606
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
115946Endothelin-1 receptorQ29010EDNRASus scrofa (Pig)427

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