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(6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate

E3L002230
Internal ID: BDB002230
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002230/BDB002230.sdf
Basic Properties
Compound ID
E3L002230
Internal ID
BDB002230
Molecular formula
C13H10N2O5
Molecular weight
274.232000
Exact mass
274.058971
XLogP
1.8107
TPSA
102.3000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
CZEWKOCTSHLPAZ-UHFFFAOYSA-N
SMILES
Cc1cc(OC(=O)c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1
Aliases
BDBM43437 (preferred) (6-methyl-3-nitro-2-oxo-1H-pyridin-4-yl) benzoate (source_name) BDBM43437 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43437 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43437 Open - 10.7270/Q21J984Z
PubChem CID7150639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OC(=O)c2ccccc2)c([N+](=O)[O-])c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002230/BDB002230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002230/BDB002230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002230/BDB002230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002230/BDB002230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002230/BDB002230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43437 EC50 10 nM Very high DOI: 10.7270/Q21J984Z 1