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BDBM50469394

E3L057452
Internal ID: BDB057452
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057452/BDB057452.sdf
Basic Properties
Compound ID
E3L057452
Internal ID
BDB057452
Molecular formula
C29H26N4O3
Molecular weight
478.552000
Exact mass
478.200491
XLogP
5.5848
TPSA
85.9400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
EC50 unknown 2.70000000 nM
1 activity record(s) imported
InChIKey
MSIRBAJHROCEHX-OVVQPSECSA-N
SMILES
CCCc1nc2ccccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
Aliases
BDBM50469394 (preferred) 3-[(1E)-1-[8-[(2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM50469394 (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:BDBM50469394 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469394 Open - 10.1021/acs.jmedchem.8b01200 PMID: 30351933
PubChem CID136265684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1nc2ccccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057452/BDB057452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057452/BDB057452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057452/BDB057452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057452/BDB057452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057452/BDB057452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50469394 EC50 2.7 nM Very high DOI: 10.1021/acs.jmedchem.8b01200
PMID: 30351933 		1