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BDBM50591472

E3L061978
Internal ID: BDB061978
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061978/BDB061978.sdf
Basic Properties
Compound ID
E3L061978
Internal ID
BDB061978
Molecular formula
C21H16ClN3O2
Molecular weight
377.831000
Exact mass
377.093104
XLogP
5.3579
TPSA
68.0200
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 50000.00000000 nM
2 activity record(s) imported
InChIKey
ZFQQEMGUPNBEDY-UHFFFAOYSA-N
SMILES
CCc1ccc(-c2nc3cc(NC(=O)c4cccnc4Cl)ccc3o2)cc1
Aliases
BDBM50591472 (preferred) 2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide (source_name) BDBM50591472 (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:BDBM50591472 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591472 Open - 10.7270/Q2W099XX PMID: 36270630
PubChem CID125636089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(-c2nc3cc(NC(=O)c4cccnc4Cl)ccc3o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061978/BDB061978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061978/BDB061978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061978/BDB061978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061978/BDB061978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061978/BDB061978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591472 IC50 >50000 nM Low DOI: 10.7270/Q2W099XX
PMID: 36270630 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591472 EC50 >50000 nM Low DOI: 10.7270/Q2W099XX
PMID: 36270630 		1