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BDBM50591466

E3L061972
Internal ID: BDB061972
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061972/BDB061972.sdf
Basic Properties
Compound ID
E3L061972
Internal ID
BDB061972
Molecular formula
C20H14ClN5O3
Molecular weight
407.817000
Exact mass
407.078517
XLogP
4.5428
TPSA
102.9500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 0.32000000 nM
2 activity record(s) imported
InChIKey
XGSIQFITHSRNIR-UHFFFAOYSA-N
SMILES
Cc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1
Aliases
BDBM50591466 (preferred) 2-chloro-N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-5-nitrobenzamide (source_name) BDBM50591466 (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:BDBM50591466 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50591466 Open - 10.7270/Q2W099XX PMID: 36270630
PubChem CID1372049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061972/BDB061972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061972/BDB061972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061972/BDB061972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061972/BDB061972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061972/BDB061972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591466 IC50 0.32 nM Very high DOI: 10.7270/Q2W099XX
PMID: 36270630 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50591466 EC50 4.4 nM Very high DOI: 10.7270/Q2W099XX
PMID: 36270630 		1