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1,4-Benzodiazepine-2,5-dione scaffold, 26

E3L001429
Internal ID: BDB001429
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001429/BDB001429.sdf
Basic Properties
Compound ID
E3L001429
Internal ID
BDB001429
Molecular formula
C28H25Cl2FIN3O3
Molecular weight
668.334000
Exact mass
667.030173
XLogP
5.7996
TPSA
53.0900
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 8600.00000000 nM
1 activity record(s) imported
InChIKey
SZUZMYZODLFEHY-SANMLTNESA-N
SMILES
O=C1[C@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)cc2F)C(=O)c2cc(I)ccc2N1CCN1CCOCC1
Aliases
BDBM31297 (preferred) 1,4-Benzodiazepine-2,5-dione scaffold, 26 (source_name) BDBM31297 (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:BDBM31297 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31297 Open - 10.1016/j.bmcl.2006.04.009 PMID: 16647257
PubChem CID44176177 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1[C@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)cc2F)C(=O)c2cc(I)ccc2N1CCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001429/BDB001429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001429/BDB001429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001429/BDB001429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001429/BDB001429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001429/BDB001429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31297 IC50 8600 nM Low DOI: 10.1016/j.bmcl.2006.04.009
PMID: 16647257 		1