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BDBM50426782

E3L055681
Internal ID: BDB055681
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB055681/BDB055681.sdf
Basic Properties
Compound ID
E3L055681
Internal ID
BDB055681
Molecular formula
C32H26F3N7O
Molecular weight
581.602000
Exact mass
581.215093
XLogP
6.2102
TPSA
94.2800
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
43 / 7
Activity summary
EC50 unknown 449.00000000 nM
1 activity record(s) imported
InChIKey
YUIAYRGCSUGVPK-MHZLTWQESA-N
SMILES
CCc1nc2ccn(Cc3cccc(C(F)(F)F)c3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
Aliases
BDBM50426782 (preferred) 2-ethyl-3-[(1S)-5-[2-(2H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]-5-[[3-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-one (source_name) BDBM50426782 (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:BDBM50426782 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50426782 Open - 10.1016/j.bmcl.2012.11.088 PMID: 23265881
PubChem CID71521504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2ccn(Cc3cccc(C(F)(F)F)c3)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/BDB055681/BDB055681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055681/BDB055681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055681/BDB055681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055681/BDB055681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055681/BDB055681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50426782 EC50 449 nM Moderate DOI: 10.1016/j.bmcl.2012.11.088
PMID: 23265881 		1