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Benzodiazepinedione, 2

E3L001418
Internal ID: BDB001418
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001418/BDB001418.sdf
Basic Properties
Compound ID
E3L001418
Internal ID
BDB001418
Molecular formula
C23H15Cl2IN2O4
Molecular weight
581.193000
Exact mass
579.945360
XLogP
5.5595
TPSA
86.7100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
Kd unknown 4800.00000000 nM
2 activity record(s) imported
InChIKey
HQEQUYKKMMKSSX-WOJBJXKFSA-N
SMILES
O=C(O)[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM31286 (preferred) Benzodiazepinedione, 2 (source_name) BDBM31286 (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:BDBM31286 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31286 Open - 10.1021/jm049137g; 10.1016/j.bmc.2011.11.071 PMID: 15715460; 22230199
PubChem CID11250180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001418/BDB001418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001418/BDB001418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001418/BDB001418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001418/BDB001418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001418/BDB001418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31286 Kd 4800 nM Low DOI: 10.1016/j.bmc.2011.11.071
PMID: 22230199 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31286 Kd 4800 nM Low DOI: 10.1021/jm049137g
PMID: 15715460 		1