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1,4-Benzodiazepine-2,5-dione antagonist, 6

E3L001450
Internal ID: BDB001450
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001450/BDB001450.sdf
Basic Properties
Compound ID
E3L001450
Internal ID
BDB001450
Molecular formula
C27H25Cl2IN4O3
Molecular weight
651.332000
Exact mass
650.034844
XLogP
5.1527
TPSA
81.7500
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 27000.00000000 nM
1 activity record(s) imported
InChIKey
PUQZWAZCZZGVMG-ZEQRLZLVSA-N
SMILES
CN(C)CCNC(=O)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM31322 (preferred) 1,4-Benzodiazepine-2,5-dione antagonist, 6 (source_name) BDBM31322 (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:BDBM31322 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31322 Open - 10.1016/j.bmcl.2006.03.055 PMID: 16600594
PubChem CID44176189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCNC(=O)[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/BDB001450/BDB001450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001450/BDB001450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001450/BDB001450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001450/BDB001450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001450/BDB001450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31322 IC50 27000 nM Low DOI: 10.1016/j.bmcl.2006.03.055
PMID: 16600594 		1