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

NameBDBM50059386
Molecular formulaC28H29NO4
IUPAC name5-O-tert-butyl 3-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-3,4-dihydropyridine-3,5-dicarboxylate
Molecular weight443.543
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP5.0
Synonyms2-Methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid 5-tert-butyl ester 3-ethyl ester
Inchi KeyAABPBNJVYVWAJE-UHFFFAOYSA-N
Inchi IDInChI=1S/C28H29NO4/c1-6-32-26(30)23-19(2)29-25(21-15-11-8-12-16-21)24(27(31)33-28(3,4)5)22(23)18-17-20-13-9-7-10-14-20/h7-16,22-23H,6H2,1-5H3
PubChem CID53631962
ChEMBLN/A
IUPHARN/A
BindingDB50059386
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
30Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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