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BDBM50591462

E3L061968
Internal ID: BDB061968
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061968/BDB061968.sdf
Basic Properties
Compound ID
E3L061968
Internal ID
BDB061968
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 4.00000000 nM
2 activity record(s) imported
InChIKey
KMRUISWZUWQWLJ-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3o2)cc1
Aliases
BDBM50591462 (preferred) 2-chloro-N-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]-5-nitrobenzamide (source_name) BDBM50591462 (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:BDBM50591462 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591462 Open - 10.7270/Q2W099XX PMID: 36270630
PubChem CID168281661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061968/BDB061968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061968/BDB061968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061968/BDB061968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061968/BDB061968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061968/BDB061968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591462 IC50 1800 nM Low DOI: 10.7270/Q2W099XX
PMID: 36270630 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591462 EC50 4 nM Very high DOI: 10.7270/Q2W099XX
PMID: 36270630 		1