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BDBM50420264

E3L055521
Internal ID: BDB055521
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055521/BDB055521.sdf
Basic Properties
Compound ID
E3L055521
Internal ID
BDB055521
Molecular formula
C24H16Cl2F2N2O3S
Molecular weight
521.372000
Exact mass
520.022675
XLogP
6.1223
TPSA
58.6400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
WRYKQKGTDQVJIF-UHFFFAOYSA-N
SMILES
COC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(F)c(F)cc2NC(=S)C1c1ccc(Cl)cc1
Aliases
BDBM50420264 (preferred) Methyl 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7,8-difluoro-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate (source_name) BDBM50420264 (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:BDBM50420264 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50420264 Open - 10.1016/j.ejmech.2012.08.003 PMID: 22940704
PubChem CID70684931 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)c2cc(F)c(F)cc2NC(=S)C1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055521/BDB055521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055521/BDB055521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055521/BDB055521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055521/BDB055521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055521/BDB055521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50420264 Ki >100000 nM Low DOI: 10.1016/j.ejmech.2012.08.003
PMID: 22940704 		1