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BDBM50591467

E3L061973
Internal ID: BDB061973
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061973/BDB061973.sdf
Basic Properties
Compound ID
E3L061973
Internal ID
BDB061973
Molecular formula
C21H16ClN3O5S
Molecular weight
457.895000
Exact mass
457.049919
XLogP
5.4196
TPSA
115.3400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 50000.00000000 nM
2 activity record(s) imported
InChIKey
BZZJAVJGFQVBLK-UHFFFAOYSA-N
SMILES
CCc1ccc(-c2nc3cc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1
Aliases
BDBM50591467 (preferred) 2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzenesulfonamide (source_name) BDBM50591467 (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:BDBM50591467 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591467 Open - 10.7270/Q2W099XX PMID: 36270630
PubChem CID4567015 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(-c2nc3cc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061973/BDB061973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061973/BDB061973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061973/BDB061973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061973/BDB061973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061973/BDB061973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591467 IC50 >50000 nM Low DOI: 10.7270/Q2W099XX
PMID: 36270630 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591467 EC50 >50000 nM Low DOI: 10.7270/Q2W099XX
PMID: 36270630 		1