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BDBM50442794

E3L056395
Internal ID: BDB056395
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056395/BDB056395.sdf
Basic Properties
Compound ID
E3L056395
Internal ID
BDB056395
Molecular formula
C17H9FN4O4
Molecular weight
352.281000
Exact mass
352.060783
XLogP
2.2261
TPSA
110.8900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
XSYUDYQSRHQEMM-UHFFFAOYSA-N
SMILES
O=c1nc2n(-c3ccccc3F)c3c([N+](=O)[O-])cccc3cc-2c(=O)[nH]1
Aliases
BDBM50442794 (preferred) 10-(2-Fluorophenyl)-9-nitropyrimido[4,5-b]quinoline-2,4-dione (source_name) BDBM50442794 (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:BDBM50442794 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442794 Open - 10.1016/j.bmc.2013.09.038 PMID: 24113239
PubChem CID72697714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1nc2n(-c3ccccc3F)c3c([N+](=O)[O-])cccc3cc-2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056395/BDB056395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056395/BDB056395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056395/BDB056395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056395/BDB056395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056395/BDB056395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50442794 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2013.09.038
PMID: 24113239 		1