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BDBM50442780

E3L056381
Internal ID: BDB056381
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056381/BDB056381.sdf
Basic Properties
Compound ID
E3L056381
Internal ID
BDB056381
Molecular formula
C19H12F3N3O2
Molecular weight
371.318000
Exact mass
371.088161
XLogP
3.5060
TPSA
67.7500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 8400.00000000 nM
1 activity record(s) imported
InChIKey
GLKMTIUJPKJOIS-UHFFFAOYSA-N
SMILES
Cc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cccc(C(F)(F)F)c32)c1
Aliases
BDBM50442780 (preferred) 10-(3-Methylphenyl)-9-(trifluoromethyl)pyrimido[4,5-b]quinoline-2,4-dione (source_name) BDBM50442780 (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:BDBM50442780 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442780 Open - 10.1016/j.bmc.2013.09.038 PMID: 24113239
PubChem CID73357202 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cccc(C(F)(F)F)c32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056381/BDB056381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056381/BDB056381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056381/BDB056381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056381/BDB056381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056381/BDB056381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50442780 IC50 8400 nM Low DOI: 10.1016/j.bmc.2013.09.038
PMID: 24113239 		1