< Back to small molecule database

BDBM50591460

E3L061966
Internal ID: BDB061966
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061966/BDB061966.sdf
Basic Properties
Compound ID
E3L061966
Internal ID
BDB061966
Molecular formula
C20H13ClN4O4
Molecular weight
408.801000
Exact mass
408.062533
XLogP
5.0121
TPSA
111.1600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 0.16000000 nM
2 activity record(s) imported
InChIKey
KKPYIJHVCRZNMX-UHFFFAOYSA-N
SMILES
Cc1cncc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)c1
Aliases
BDBM50591460 (preferred) 2-chloro-N-[2-(5-methyl-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide (source_name) BDBM50591460 (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:BDBM50591460 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591460 Open - 10.7270/Q2W099XX PMID: 36270630
PubChem CID168286941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cncc(-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/BDB061966/BDB061966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061966/BDB061966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061966/BDB061966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061966/BDB061966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061966/BDB061966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591460 IC50 0.16 nM Very high DOI: 10.7270/Q2W099XX
PMID: 36270630 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591460 EC50 0.65 nM Very high DOI: 10.7270/Q2W099XX
PMID: 36270630 		1