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BDBM50426774

E3L055673
Internal ID: BDB055673
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055673/BDB055673.sdf
Basic Properties
Compound ID
E3L055673
Internal ID
BDB055673
Molecular formula
C31H27N7O
Molecular weight
513.605000
Exact mass
513.227708
XLogP
5.1914
TPSA
94.2800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 7
Activity summary
EC50 unknown 292.00000000 nM
2 activity record(s) imported
InChIKey
QAYQVTMHUMLSNG-MHZLTWQESA-N
SMILES
CCc1nc2ccn(Cc3ccccc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
Aliases
BDBM50426774 (preferred) 5-Benzyl-2-Ethyl-3-{(1s)-5-[2-(1h-Tetrazol-5-Yl)phenyl]-2,3-Dihydro-1h-Inden-1-Yl}-3,5-Dihydro-4h-Imidazo[4,5-C]pyridin-4-One (source_name) BDBM50426774 (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:BDBM50426774 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50426774 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426774 Open - 10.1016/j.bmcl.2012.11.088 PMID: 23265881
PubChem CID46184983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2ccn(Cc3ccccc3)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/BDB055673/BDB055673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055673/BDB055673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055673/BDB055673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055673/BDB055673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055673/BDB055673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50426774 EC50 >50000 nM Low DOI: 10.1016/j.bmcl.2012.11.088
PMID: 23265881 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50426774 EC50 292 nM Moderate DOI: 10.1016/j.bmcl.2012.11.088
PMID: 23265881 		1