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BDBM161114

E3L007098
Internal ID: BDB007098
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007098/BDB007098.sdf
Basic Properties
Compound ID
E3L007098
Internal ID
BDB007098
Molecular formula
C23H19F2N3O
Molecular weight
391.421000
Exact mass
391.149619
XLogP
4.4800
TPSA
60.0500
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 147.00000000 nM
1 activity record(s) imported
InChIKey
UNXIJXSXWWHSNU-UHFFFAOYSA-N
SMILES
Nc1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccc(F)cc3F)c2)cc1
Aliases
BDBM161114 (preferred) N-[(4-aminophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]indole-5-carboxamide (source_name) BDBM161114 (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:BDBM161114 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161114 Open - 10.7270/Q2FT8JSW
PubChem CID50919234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccc(F)cc3F)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007098/BDB007098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007098/BDB007098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007098/BDB007098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007098/BDB007098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007098/BDB007098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161114 IC50 147 nM Moderate DOI: 10.7270/Q2FT8JSW 1