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BDBM50591465

E3L061971
Internal ID: BDB061971
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061971/BDB061971.sdf
Basic Properties
Compound ID
E3L061971
Internal ID
BDB061971
Molecular formula
C20H13ClN4O3
Molecular weight
392.802000
Exact mass
392.067618
XLogP
4.8152
TPSA
89.5400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 0.58000000 nM
2 activity record(s) imported
InChIKey
OLNLDXSACNANEG-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc2nc(-c3ccccc3)cn2c1)c1cc([N+](=O)[O-])ccc1Cl
Aliases
BDBM50591465 (preferred) 2-chloro-5-nitro-N-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzamide (source_name) BDBM50591465 (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:BDBM50591465 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591465 Open - 10.7270/Q2W099XX PMID: 36270630
PubChem CID168290882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2nc(-c3ccccc3)cn2c1)c1cc([N+](=O)[O-])ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061971/BDB061971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061971/BDB061971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061971/BDB061971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061971/BDB061971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061971/BDB061971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591465 IC50 0.58 nM Very high DOI: 10.7270/Q2W099XX
PMID: 36270630 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591465 EC50 2.6 nM Very high DOI: 10.7270/Q2W099XX
PMID: 36270630 		1