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BDBM50591458

E3L061964
Internal ID: BDB061964
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061964/BDB061964.sdf
Basic Properties
Compound ID
E3L061964
Internal ID
BDB061964
Molecular formula
C20H11BrClN3O4
Molecular weight
472.682000
Exact mass
470.962146
XLogP
6.0712
TPSA
98.2700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
EC50 unknown 3.90000000 nM
2 activity record(s) imported
InChIKey
HFZZOFWNFNPCTR-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cc([N+](=O)[O-])ccc1Cl
Aliases
BDBM50591458 (preferred) N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide (source_name) BDBM50591458 (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:BDBM50591458 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591458 Open - 10.7270/Q2W099XX PMID: 36270630
PubChem CID1369941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cc([N+](=O)[O-])ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061964/BDB061964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061964/BDB061964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061964/BDB061964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061964/BDB061964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061964/BDB061964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591458 IC50 480 nM Moderate DOI: 10.7270/Q2W099XX
PMID: 36270630 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591458 EC50 3.9 nM Very high DOI: 10.7270/Q2W099XX
PMID: 36270630 		1