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BDBM161105

E3L007090
Internal ID: BDB007090
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007090/BDB007090.sdf
Basic Properties
Compound ID
E3L007090
Internal ID
BDB007090
Molecular formula
C25H22F2N2O
Molecular weight
404.460000
Exact mass
404.170020
XLogP
5.6329
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
SJCBETLHYFGQOI-UHFFFAOYSA-N
SMILES
CC(C)(NC(=O)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1)c1ccccc1
Aliases
BDBM161105 (preferred) 1-(2,4-Difluorobenzyl)-N-(2-phenylpropan-2-yl)-1H-indole-5-carboxamide (source_name) BDBM161105 (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:BDBM161105 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161105 Open - 10.7270/Q2FT8JSW
PubChem CID50904175 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(NC(=O)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007090/BDB007090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007090/BDB007090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007090/BDB007090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007090/BDB007090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007090/BDB007090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161105 IC50 4 nM Very high DOI: 10.7270/Q2FT8JSW 1