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BDBM161095

E3L007081
Internal ID: BDB007081
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007081/BDB007081.sdf
Basic Properties
Compound ID
E3L007081
Internal ID
BDB007081
Molecular formula
C25H22F2N2O3
Molecular weight
436.458000
Exact mass
436.159849
XLogP
4.9150
TPSA
52.4900
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 317.00000000 nM
1 activity record(s) imported
InChIKey
LBIUFFPIGSGAGA-UHFFFAOYSA-N
SMILES
COc1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccc(F)cc3F)c2)c(OC)c1
Aliases
BDBM161095 (preferred) 1-(2,4-Difluorobenzyl)-N-(2,4-dimethoxybenzyl)-1H-indole-5-carboxamide (source_name) BDBM161095 (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:BDBM161095 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161095 Open - 10.7270/Q2FT8JSW
PubChem CID50897572 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccc(F)cc3F)c2)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007081/BDB007081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007081/BDB007081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007081/BDB007081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007081/BDB007081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007081/BDB007081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161095 IC50 317 nM Moderate DOI: 10.7270/Q2FT8JSW 1