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1,4-Benzodiazepine-2,5-dione scaffold, 50

E3L001423
Internal ID: BDB001423
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001423/BDB001423.sdf
Basic Properties
Compound ID
E3L001423
Internal ID
BDB001423
Molecular formula
C30H29Cl2IN2O5
Molecular weight
695.381000
Exact mass
694.049825
XLogP
6.5561
TPSA
68.3100
HBA / HBD
5 / 0
Rotatable bonds
12
Heavy atoms / rings
40 / 4
Activity summary
IC50 > 12500.00000000 nM
1 activity record(s) imported
InChIKey
ROSFDQQEKJVLGC-NDEPHWFRSA-N
SMILES
C=CCOc1cc(Cl)ccc1CN1C(=O)c2cc(I)ccc2N(CCOCCOC)C(=O)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM31291 (preferred) 1,4-Benzodiazepine-2,5-dione scaffold, 50 (source_name) BDBM31291 (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:BDBM31291 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31291 Open - 10.1016/j.bmcl.2006.04.009 PMID: 16647257
PubChem CID44176174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCOc1cc(Cl)ccc1CN1C(=O)c2cc(I)ccc2N(CCOCCOC)C(=O)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001423/BDB001423.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001423/BDB001423.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001423/BDB001423.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001423/BDB001423.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001423/BDB001423.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31291 IC50 >12500 nM Low DOI: 10.1016/j.bmcl.2006.04.009
PMID: 16647257 		1