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1,4-Benzodiazepine-2,5-dione antagonist, 24

E3L001466
Internal ID: BDB001466
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001466/BDB001466.sdf
Basic Properties
Compound ID
E3L001466
Internal ID
BDB001466
Molecular formula
C31H28Cl2N2O4
Molecular weight
563.481000
Exact mass
562.142613
XLogP
6.9110
TPSA
77.9200
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 1110.00000000 nM
1 activity record(s) imported
InChIKey
POKSZIQBBZUBDJ-OLILMLBXSA-N
SMILES
CC#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O
Aliases
BDBM31339 (preferred) 1,4-Benzodiazepine-2,5-dione antagonist, 24 (source_name) BDBM31339 (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:BDBM31339 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31339 Open - 10.1016/j.bmcl.2006.03.055 PMID: 16600594
PubChem CID11953254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#Cc1ccc2c(c1)C(=O)N([C@H](C)c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2CCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001466/BDB001466.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001466/BDB001466.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001466/BDB001466.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001466/BDB001466.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001466/BDB001466.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31339 IC50 1110 nM Low DOI: 10.1016/j.bmcl.2006.03.055
PMID: 16600594 		1