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1,4-Benzodiazepine-2,5-dione scaffold, 21

E3L001421
Internal ID: BDB001421
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001421/BDB001421.sdf
Basic Properties
Compound ID
E3L001421
Internal ID
BDB001421
Molecular formula
C28H28Cl2IN3O4
Molecular weight
668.359000
Exact mass
667.050160
XLogP
6.1345
TPSA
85.1000
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 394.00000000 nM
2 activity record(s) imported
InChIKey
RTYOJEHILRDOMQ-QUGAMOGWSA-N
SMILES
COCCOCCN1C(=O)[C@H](c2ccc(Cl)cc2)N([C@H](C)c2ccc(Cl)cc2N)C(=O)c2cc(I)ccc21
Aliases
BDBM31289 (preferred) 1,4-Benzodiazepine-2,5-dione scaffold, 21 (source_name) BDBM31289 (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:BDBM31289 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31289 Open - 10.1016/j.bmcl.2006.04.009; 10.1016/j.bmcl.2006.03.067 PMID: 16647257; 16630722
PubChem CID9917797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOCCN1C(=O)[C@H](c2ccc(Cl)cc2)N([C@H](C)c2ccc(Cl)cc2N)C(=O)c2cc(I)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001421/BDB001421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001421/BDB001421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001421/BDB001421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001421/BDB001421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001421/BDB001421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31289 IC50 394 nM Moderate DOI: 10.1016/j.bmcl.2006.03.067
PMID: 16630722 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31289 IC50 700 nM Moderate DOI: 10.1016/j.bmcl.2006.04.009
PMID: 16647257 		1