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BDBM161120

E3L007104
Internal ID: BDB007104
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007104/BDB007104.sdf
Basic Properties
Compound ID
E3L007104
Internal ID
BDB007104
Molecular formula
C25H20F2N2O2
Molecular weight
418.443000
Exact mass
418.149284
XLogP
5.4891
TPSA
51.1000
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 563.00000000 nM
1 activity record(s) imported
InChIKey
WHFGIDAZBKTDRV-UHFFFAOYSA-N
SMILES
CCC(NC(=O)c1ccc2c(ccn2C(=O)c2cccc(F)c2F)c1)c1ccccc1
Aliases
BDBM161120 (preferred) 1-(2,3-difluorobenzoyl)-N-(1-phenylpropyl)-1H-indole-5-carboxamide (source_name) BDBM161120 (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:BDBM161120 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161120 Open - 10.7270/Q2FT8JSW
PubChem CID71075355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(NC(=O)c1ccc2c(ccn2C(=O)c2cccc(F)c2F)c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007104/BDB007104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007104/BDB007104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007104/BDB007104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007104/BDB007104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007104/BDB007104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161120 IC50 563 nM Moderate DOI: 10.7270/Q2FT8JSW 1