< Back to small molecule database

BDBM50426779

E3L055678
Internal ID: BDB055678
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055678/BDB055678.sdf
Basic Properties
Compound ID
E3L055678
Internal ID
BDB055678
Molecular formula
C30H26N8O
Molecular weight
514.593000
Exact mass
514.222957
XLogP
4.5864
TPSA
107.1700
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 7
Activity summary
EC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
NGGYCBZCFBEEKM-SANMLTNESA-N
SMILES
CCc1nc2ccn(Cc3ccncc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
Aliases
BDBM50426779 (preferred) 2-ethyl-5-(pyridin-4-ylmethyl)-3-[(1S)-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]imidazo[4,5-c]pyridin-4-one (source_name) BDBM50426779 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50426779 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426779 Open - 10.1016/j.bmcl.2012.11.088 PMID: 23265881
PubChem CID71521507 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2ccn(Cc3ccncc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055678/BDB055678.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055678/BDB055678.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055678/BDB055678.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055678/BDB055678.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055678/BDB055678.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50426779 EC50 >25000 nM Low DOI: 10.1016/j.bmcl.2012.11.088
PMID: 23265881 		1