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1,4-Benzodiazepine-2,5-dione scaffold, 49

E3L001422
Internal ID: BDB001422
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001422/BDB001422.sdf
Basic Properties
Compound ID
E3L001422
Internal ID
BDB001422
Molecular formula
C27H25Cl2IN2O5
Molecular weight
655.316000
Exact mass
654.018525
XLogP
5.6969
TPSA
79.3100
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 2440.00000000 nM
1 activity record(s) imported
InChIKey
ZMHHWPQWCVSKMV-VWLOTQADSA-N
SMILES
COCCOCCN1C(=O)[C@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)cc2O)C(=O)c2cc(I)ccc21
Aliases
BDBM31290 (preferred) 1,4-Benzodiazepine-2,5-dione scaffold, 49 (source_name) BDBM31290 (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:BDBM31290 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31290 Open - 10.1016/j.bmcl.2006.04.009 PMID: 16647257
PubChem CID44176173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOCCN1C(=O)[C@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)cc2O)C(=O)c2cc(I)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001422/BDB001422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001422/BDB001422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001422/BDB001422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001422/BDB001422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001422/BDB001422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31290 IC50 2440 nM Low DOI: 10.1016/j.bmcl.2006.04.009
PMID: 16647257 		1