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

E3L001446
Internal ID: BDB001446
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001446/BDB001446.sdf
Basic Properties
Compound ID
E3L001446
Internal ID
BDB001446
Molecular formula
C24H17Cl2IN2O4
Molecular weight
595.220000
Exact mass
593.961010
XLogP
5.9496
TPSA
86.7100
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 540.00000000 nM
1 activity record(s) imported
InChIKey
UHDVYHWPJKKLPO-IRLDBZIGSA-N
SMILES
O=C(O)C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM31318 (preferred) 1,4-Benzodiazepine-2,5-dione antagonist, 2 (source_name) BDBM31318 (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:BDBM31318 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31318 Open - 10.1016/j.bmcl.2006.03.055 PMID: 16600594
PubChem CID44176185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001446/BDB001446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001446/BDB001446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001446/BDB001446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001446/BDB001446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001446/BDB001446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31318 IC50 540 nM Moderate DOI: 10.1016/j.bmcl.2006.03.055
PMID: 16600594 		1