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BDBM161104

E3L007089
Internal ID: BDB007089
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB007089/BDB007089.sdf
Basic Properties
Compound ID
E3L007089
Internal ID
BDB007089
Molecular formula
C24H19F2N3O3
Molecular weight
435.430000
Exact mass
435.139448
XLogP
5.3670
TPSA
77.1700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
YIZXDBJRSMOKCY-OAHLLOKOSA-N
SMILES
C[C@@H](NC(=O)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1)c1ccc([N+](=O)[O-])cc1
Aliases
BDBM161104 (preferred) 1-[(2,4-difluorophenyl)methyl]-N-[(1R)-1-(4-nitrophenyl)ethyl]indole-5-carboxamide (source_name) BDBM161104 (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:BDBM161104 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM161104 Open - 10.7270/Q2FT8JSW
PubChem CID50904177 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](NC(=O)c1ccc2c(ccn2Cc2ccc(F)cc2F)c1)c1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007089/BDB007089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007089/BDB007089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007089/BDB007089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007089/BDB007089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007089/BDB007089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM161104 IC50 31 nM High DOI: 10.7270/Q2FT8JSW 1