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1,4-Benzodiazepine-2,5-dione antagonist, 13

E3L001456
Internal ID: BDB001456
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001456/BDB001456.sdf
Basic Properties
Compound ID
E3L001456
Internal ID
BDB001456
Molecular formula
C28H23Cl2IN2O6
Molecular weight
681.310000
Exact mass
679.997790
XLogP
6.2089
TPSA
115.2200
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 510.00000000 nM
1 activity record(s) imported
InChIKey
JFDPWVMFHFOLFW-DQEYMECFSA-N
SMILES
O=C(O)CCCCN1C(=O)[C@H](c2ccc(Cl)cc2)N([C@H](C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
Aliases
BDBM31328 (preferred) 1,4-Benzodiazepine-2,5-dione antagonist, 13 (source_name) BDBM31328 (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:BDBM31328 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31328 Open - 10.1016/j.bmcl.2006.03.055 PMID: 16600594
PubChem CID44176195 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCCN1C(=O)[C@H](c2ccc(Cl)cc2)N([C@H](C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001456/BDB001456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001456/BDB001456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001456/BDB001456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001456/BDB001456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001456/BDB001456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31328 IC50 510 nM Moderate DOI: 10.1016/j.bmcl.2006.03.055
PMID: 16600594 		1