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

NameCHEMBL137344
Molecular formulaC27H34N4O2S
IUPAC name(2S,5R)-5-(4-aminobutyl)-2-(1H-indol-3-ylmethyl)-7-(2-phenylethyl)-1,4,7-thiadiazonane-3,6-dione
Molecular weight478.655
Hydrogen bond acceptor4
Hydrogen bond donor3
XlogP3.8
SynonymsBDBM50082010
(2S,5R)-5-(4-Amino-butyl)-2-(1H-indol-3-ylmethyl)-7-phenethyl-[1,4,7]thiadiazonane-3,6-dione
(6R,9S)-4-Phenethyl-6-(4-aminobutyl)-9-[(1H-indole-3-yl)methyl]-1-thia-4,7-diazacyclononane-5,8-dione
Inchi KeyAAFBBYLIBYKZEB-RPBOFIJWSA-N
Inchi IDInChI=1S/C27H34N4O2S/c28-14-7-6-12-24-27(33)31(15-13-20-8-2-1-3-9-20)16-17-34-25(26(32)30-24)18-21-19-29-23-11-5-4-10-22(21)23/h1-5,8-11,19,24-25,29H,6-7,12-18,28H2,(H,30,32)/t24-,25+/m1/s1
PubChem CID9982536
ChEMBLCHEMBL137344
IUPHARN/A
BindingDB50082010
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
159Melanocyte-stimulating hormone receptorQ01727Mc1rMus musculus (Mouse)315

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