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BDBM50420276

E3L055533
Internal ID: BDB055533
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055533/BDB055533.sdf
Basic Properties
Compound ID
E3L055533
Internal ID
BDB055533
Molecular formula
C25H17Cl2F3N2O3S
Molecular weight
553.389000
Exact mass
552.028903
XLogP
6.8629
TPSA
58.6400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 4
Activity summary
Ki unknown 518.00000000 nM
1 activity record(s) imported
InChIKey
NLDNWZLFIYLVPW-UHFFFAOYSA-N
SMILES
COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(Cl)cc2NC(=S)C1c1ccc(C(F)(F)F)cc1
Aliases
BDBM50420276 (preferred) Methyl 2-[8-chloro-5-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetate (source_name) BDBM50420276 (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:BDBM50420276 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50420276 Open - 10.1016/j.ejmech.2012.08.003 PMID: 22940704
PubChem CID70697502 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2ccc(Cl)cc2NC(=S)C1c1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055533/BDB055533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055533/BDB055533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055533/BDB055533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055533/BDB055533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055533/BDB055533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50420276 Ki 518 nM Moderate DOI: 10.1016/j.ejmech.2012.08.003
PMID: 22940704 		1