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BDBM50591459

E3L061965
Internal ID: BDB061965
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061965/BDB061965.sdf
Basic Properties
Compound ID
E3L061965
Internal ID
BDB061965
Molecular formula
C21H13ClFN3O5
Molecular weight
441.802000
Exact mass
441.052776
XLogP
5.4564
TPSA
107.5000
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 0.23000000 nM
2 activity record(s) imported
InChIKey
RKMDRKRDEJNITB-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1F
Aliases
BDBM50591459 (preferred) 2-chloro-N-[2-(3-fluoro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide (source_name) BDBM50591459 (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:BDBM50591459 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591459 Open - 10.7270/Q2W099XX PMID: 36270630
PubChem CID168272258 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061965/BDB061965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061965/BDB061965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061965/BDB061965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061965/BDB061965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061965/BDB061965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591459 IC50 0.23 nM Very high DOI: 10.7270/Q2W099XX
PMID: 36270630 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591459 EC50 2.2 nM Very high DOI: 10.7270/Q2W099XX
PMID: 36270630 		1