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BDBM50442798

E3L056399
Internal ID: BDB056399
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056399/BDB056399.sdf
Basic Properties
Compound ID
E3L056399
Internal ID
BDB056399
Molecular formula
C17H9ClFN3O2
Molecular weight
341.729000
Exact mass
341.036732
XLogP
2.9713
TPSA
67.7500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
GFQMVLSKRBIQSS-UHFFFAOYSA-N
SMILES
O=c1nc2n(-c3cccc(F)c3)c3c(Cl)cccc3cc-2c(=O)[nH]1
Aliases
BDBM50442798 (preferred) 9-Chloro-10-(3-fluorophenyl)pyrimido[4,5-b]quinoline-2,4-dione (source_name) BDBM50442798 (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:BDBM50442798 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442798 Open - 10.1016/j.bmc.2013.09.038 PMID: 24113239
PubChem CID73351169 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1nc2n(-c3cccc(F)c3)c3c(Cl)cccc3cc-2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056399/BDB056399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056399/BDB056399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056399/BDB056399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056399/BDB056399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056399/BDB056399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50442798 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2013.09.038
PMID: 24113239 		1