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BDBM50442790

E3L056391
Internal ID: BDB056391
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056391/BDB056391.sdf
Basic Properties
Compound ID
E3L056391
Internal ID
BDB056391
Molecular formula
C18H9F4N3O2
Molecular weight
375.281000
Exact mass
375.063089
XLogP
3.3367
TPSA
67.7500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
RXVPFWHBXQPMFQ-UHFFFAOYSA-N
SMILES
O=c1nc2n(-c3ccccc3F)c3cc(C(F)(F)F)ccc3cc-2c(=O)[nH]1
Aliases
BDBM50442790 (preferred) 10-(2-Fluorophenyl)-8-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione (source_name) BDBM50442790 (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:BDBM50442790 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442790 Open - 10.1016/j.bmc.2013.09.038 PMID: 24113239
PubChem CID72697716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1nc2n(-c3ccccc3F)c3cc(C(F)(F)F)ccc3cc-2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056391/BDB056391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056391/BDB056391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056391/BDB056391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056391/BDB056391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056391/BDB056391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50442790 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2013.09.038
PMID: 24113239 		1