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BDBM50442793

E3L056394
Internal ID: BDB056394
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056394/BDB056394.sdf
Basic Properties
Compound ID
E3L056394
Internal ID
BDB056394
Molecular formula
C17H9ClN4O4
Molecular weight
368.736000
Exact mass
368.031232
XLogP
2.7404
TPSA
110.8900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 75000.00000000 nM
1 activity record(s) imported
InChIKey
NGFVSPNFZJSTPT-UHFFFAOYSA-N
SMILES
O=c1nc2n(-c3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1
Aliases
BDBM50442793 (preferred) 10-(4-Chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione (source_name) BDBM50442793 (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:BDBM50442793 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442793 Open - 10.1016/j.bmc.2013.09.038 PMID: 24113239
PubChem CID1114145 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1nc2n(-c3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056394/BDB056394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056394/BDB056394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056394/BDB056394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056394/BDB056394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056394/BDB056394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50442793 IC50 >75000 nM Low DOI: 10.1016/j.bmc.2013.09.038
PMID: 24113239 		1