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BDBM50591478

E3L061984
Internal ID: BDB061984
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061984/BDB061984.sdf
Basic Properties
Compound ID
E3L061984
Internal ID
BDB061984
Molecular formula
C22H16FN3O4
Molecular weight
405.385000
Exact mass
405.112484
XLogP
5.3568
TPSA
98.2700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
EC50 unknown 3.30000000 nM
2 activity record(s) imported
InChIKey
IKSFQSJTWNYRSZ-UHFFFAOYSA-N
SMILES
CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4F)ccc3o2)cc1
Aliases
BDBM50591478 (preferred) N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-fluoro-5-nitrobenzamide (source_name) BDBM50591478 (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:BDBM50591478 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591478 Open - 10.7270/Q2W099XX PMID: 36270630
PubChem CID168294572 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4F)ccc3o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061984/BDB061984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061984/BDB061984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061984/BDB061984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061984/BDB061984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061984/BDB061984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591478 IC50 4 nM Very high DOI: 10.7270/Q2W099XX
PMID: 36270630 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591478 EC50 3.3 nM Very high DOI: 10.7270/Q2W099XX
PMID: 36270630 		1