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BDBM50591471

E3L061977
Internal ID: BDB061977
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061977/BDB061977.sdf
Basic Properties
Compound ID
E3L061977
Internal ID
BDB061977
Molecular formula
C24H20ClN3O3
Molecular weight
433.895000
Exact mass
433.119319
XLogP
5.3225
TPSA
84.2300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 33000.00000000 nM
2 activity record(s) imported
InChIKey
NNWJERBJLLVTRW-UHFFFAOYSA-N
SMILES
CCc1ccc(-c2nc3cc(NC(=O)c4cc(C(=O)NC)ccc4Cl)ccc3o2)cc1
Aliases
BDBM50591471 (preferred) 4-chloro-3-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-1-N-methylbenzene-1,3-dicarboxamide (source_name) BDBM50591471 (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:BDBM50591471 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591471 Open - 10.7270/Q2W099XX PMID: 36270630
PubChem CID168292757 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(-c2nc3cc(NC(=O)c4cc(C(=O)NC)ccc4Cl)ccc3o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061977/BDB061977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061977/BDB061977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061977/BDB061977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061977/BDB061977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061977/BDB061977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591471 IC50 >33000 nM Low DOI: 10.7270/Q2W099XX
PMID: 36270630 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591471 EC50 >50000 nM Low DOI: 10.7270/Q2W099XX
PMID: 36270630 		1