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1,4-Benzodiazepine-2,5-dione antagonist, 10

E3L001453
Internal ID: BDB001453
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001453/BDB001453.sdf
Basic Properties
Compound ID
E3L001453
Internal ID
BDB001453
Molecular formula
C29H20Cl2IN3O4
Molecular weight
672.306000
Exact mass
670.987559
XLogP
6.5492
TPSA
90.8100
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 4350.00000000 nM
1 activity record(s) imported
InChIKey
GCTUOYWCMFLXSC-UIOOFZCWSA-N
SMILES
O=C(O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(Cc2ccncc2)C(=O)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM31325 (preferred) 1,4-Benzodiazepine-2,5-dione antagonist, 10 (source_name) BDBM31325 (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:BDBM31325 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31325 Open - 10.1016/j.bmcl.2006.03.055 PMID: 16600594
PubChem CID44176192 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)ccc2N(Cc2ccncc2)C(=O)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001453/BDB001453.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001453/BDB001453.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001453/BDB001453.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001453/BDB001453.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001453/BDB001453.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31325 IC50 4350 nM Low DOI: 10.1016/j.bmcl.2006.03.055
PMID: 16600594 		1