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1,4-Benzodiazepine-2,5-dione scaffold, 28

E3L001428
Internal ID: BDB001428
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001428/BDB001428.sdf
Basic Properties
Compound ID
E3L001428
Internal ID
BDB001428
Molecular formula
C29H29Cl2IN4O4
Molecular weight
695.385000
Exact mass
694.061059
XLogP
5.5093
TPSA
99.3400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 2700.00000000 nM
1 activity record(s) imported
InChIKey
CIPUXOASBLBAEP-CRYYWNKWSA-N
SMILES
C[C@H](c1cc(O)c(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCN2CCOCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM31296 (preferred) 1,4-Benzodiazepine-2,5-dione scaffold, 28 (source_name) BDBM31296 (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:BDBM31296 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31296 Open - 10.1016/j.bmcl.2006.04.009 PMID: 16647257
PubChem CID11953137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](c1cc(O)c(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCN2CCOCC2)C(=O)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001428/BDB001428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001428/BDB001428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001428/BDB001428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001428/BDB001428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001428/BDB001428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31296 IC50 2700 nM Low DOI: 10.1016/j.bmcl.2006.04.009
PMID: 16647257 		1