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BDBM50591476

E3L061982
Internal ID: BDB061982
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061982/BDB061982.sdf
Basic Properties
Compound ID
E3L061982
Internal ID
BDB061982
Molecular formula
C20H15N3O4S
Molecular weight
393.424000
Exact mass
393.078327
XLogP
5.2792
TPSA
98.2700
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 7950.00000000 nM
2 activity record(s) imported
InChIKey
BVMCWSZIRUWEBS-UHFFFAOYSA-N
SMILES
CCc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])s4)ccc3o2)cc1
Aliases
BDBM50591476 (preferred) N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitrothiophene-2-carboxamide (source_name) BDBM50591476 (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:BDBM50591476 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591476 Open - 10.7270/Q2W099XX PMID: 36270630
PubChem CID168270658 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])s4)ccc3o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061982/BDB061982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061982/BDB061982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061982/BDB061982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061982/BDB061982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061982/BDB061982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591476 IC50 9350 nM Low DOI: 10.7270/Q2W099XX
PMID: 36270630 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591476 EC50 7950 nM Low DOI: 10.7270/Q2W099XX
PMID: 36270630 		1