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BDBM50591454

E3L061960
Internal ID: BDB061960
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061960/BDB061960.sdf
Basic Properties
Compound ID
E3L061960
Internal ID
BDB061960
Molecular formula
C21H14ClN3O4
Molecular weight
407.813000
Exact mass
407.067284
XLogP
5.6171
TPSA
98.2700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 1.80000000 nM
2 activity record(s) imported
InChIKey
FTQBNTYNRDNARK-UHFFFAOYSA-N
SMILES
Cc1cccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)c1
Aliases
BDBM50591454 (preferred) 2-chloro-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide (source_name) BDBM50591454 (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:BDBM50591454 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591454 Open - 10.7270/Q2W099XX PMID: 36270630
PubChem CID23760722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061960/BDB061960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061960/BDB061960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061960/BDB061960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061960/BDB061960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061960/BDB061960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591454 IC50 1300 nM Low DOI: 10.7270/Q2W099XX
PMID: 36270630 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591454 EC50 1.8 nM Very high DOI: 10.7270/Q2W099XX
PMID: 36270630 		1