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

E3L001420
Internal ID: BDB001420
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001420/BDB001420.sdf
Basic Properties
Compound ID
E3L001420
Internal ID
BDB001420
Molecular formula
C28H26Cl2IN3O4
Molecular weight
666.343000
Exact mass
665.034510
XLogP
6.7264
TPSA
103.9400
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 250.00000000 nM
2 activity record(s) imported
InChIKey
SAGXSWWCECPDLO-DXPJPUQTSA-N
SMILES
C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM31288 (preferred) 1,4-Benzodiazepine-2,5-dione scaffold, 2 (source_name) BDBM31288 (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:BDBM31288 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31288 Open - 10.1016/j.bmcl.2006.04.009; 10.1016/j.bmcl.2006.03.067 PMID: 16647257; 16630722
PubChem CID11952783 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001420/BDB001420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001420/BDB001420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001420/BDB001420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001420/BDB001420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001420/BDB001420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31288 IC50 250 nM Moderate DOI: 10.1016/j.bmcl.2006.04.009
PMID: 16647257 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31288 IC50 250 nM Moderate DOI: 10.1016/j.bmcl.2006.03.067
PMID: 16630722 		1