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BDBM50426772

E3L055671
Internal ID: BDB055671
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055671/BDB055671.sdf
Basic Properties
Compound ID
E3L055671
Internal ID
BDB055671
Molecular formula
C33H29N7O3
Molecular weight
571.641000
Exact mass
571.233188
XLogP
4.8865
TPSA
120.5800
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
43 / 7
Activity summary
EC50 unknown 1250.00000000 nM
1 activity record(s) imported
InChIKey
KTJFAFPWSZEFRR-NDEPHWFRSA-N
SMILES
CCc1nc2ccn(CC(=O)OCc3ccccc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
Aliases
BDBM50426772 (preferred) benzyl 2-[2-ethyl-4-oxo-3-[(1S)-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]imidazo[4,5-c]pyridin-5-yl]acetate (source_name) BDBM50426772 (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:BDBM50426772 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426772 Open - 10.1016/j.bmcl.2012.11.088 PMID: 23265881
PubChem CID71521196 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2ccn(CC(=O)OCc3ccccc3)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/BDB055671/BDB055671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055671/BDB055671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055671/BDB055671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055671/BDB055671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055671/BDB055671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50426772 EC50 1250 nM Low DOI: 10.1016/j.bmcl.2012.11.088
PMID: 23265881 		1