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BDBM50442778

E3L056379
Internal ID: BDB056379
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056379/BDB056379.sdf
Basic Properties
Compound ID
E3L056379
Internal ID
BDB056379
Molecular formula
C19H12F3N3O2
Molecular weight
371.318000
Exact mass
371.088161
XLogP
3.2567
TPSA
67.7500
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
KJINGTBKIBXJOF-UHFFFAOYSA-N
SMILES
O=c1nc2n(Cc3ccccc3)c3c(C(F)(F)F)cccc3cc-2c(=O)[nH]1
Aliases
BDBM50442778 (preferred) 10-Benzyl-9-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione (source_name) BDBM50442778 (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:BDBM50442778 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442778 Open - 10.1016/j.bmc.2013.09.038 PMID: 24113239
PubChem CID72697719 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1nc2n(Cc3ccccc3)c3c(C(F)(F)F)cccc3cc-2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056379/BDB056379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056379/BDB056379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056379/BDB056379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056379/BDB056379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056379/BDB056379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50442778 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2013.09.038
PMID: 24113239 		1