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

NameCHEMBL436130
Molecular formulaC27H31NO2
IUPAC name(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(2-methylphenyl)pyridin-2-yl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
Molecular weight401.55
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP6.5
Synonyms(3R,3aS,4S,4aR,8aS,9aR)-3-Methyl-4-[(E)-2-(5-o-tolyl-pyridin-2-yl)-vinyl]-decahydro-naphtho[2,3-c]furan-1-one
BDBM50173410
Inchi KeyBQGPQWKNFRIWCM-OFOKSQAISA-N
Inchi IDInChI=1S/C27H31NO2/c1-17-7-3-5-9-22(17)20-11-12-21(28-16-20)13-14-24-23-10-6-4-8-19(23)15-25-26(24)18(2)30-27(25)29/h3,5,7,9,11-14,16,18-19,23-26H,4,6,8,10,15H2,1-2H3/b14-13+/t18-,19+,23-,24+,25-,26+/m1/s1
PubChem CID11567556
ChEMBLCHEMBL436130
IUPHARN/A
BindingDB50173410
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
30268Proteinase-activated receptor 1P25116F2RHomo sapiens (Human)425

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