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BDBM161115

E3L007099
Internal ID: BDB007099
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007099/BDB007099.sdf
Basic Properties
Compound ID
E3L007099
Internal ID
BDB007099
Molecular formula
C27H26F2N2O
Molecular weight
432.514000
Exact mass
432.201320
XLogP
6.4657
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
BLRMZPQNLCVHEV-UHFFFAOYSA-N
SMILES
CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(F)cc1F)c1ccccc1
Aliases
BDBM161115 (preferred) 1-(2,4-difluorobenzyl)-2,3-dimethyl-N-(1-phenylpropyl)-1H-indole-5-carboxamide (source_name) BDBM161115 (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:BDBM161115 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161115 Open - 10.7270/Q2FT8JSW
PubChem CID71075321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(F)cc1F)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007099/BDB007099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007099/BDB007099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007099/BDB007099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007099/BDB007099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007099/BDB007099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161115 IC50 <1 nM Very high DOI: 10.7270/Q2FT8JSW 1