< Back to small molecule database

1,4-Benzodiazepine-2,5-dione scaffold, 31

E3L001433
Internal ID: BDB001433
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001433/BDB001433.sdf
Basic Properties
Compound ID
E3L001433
Internal ID
BDB001433
Molecular formula
C27H27Cl2IN4O2
Molecular weight
637.349000
Exact mass
636.055579
XLogP
5.8622
TPSA
69.8800
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 12200.00000000 nM
1 activity record(s) imported
InChIKey
CUXYJJOQGJZCMF-VWLOTQADSA-N
SMILES
CN(C)CCCN1C(=O)[C@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)cc2N)C(=O)c2cc(I)ccc21
Aliases
BDBM31301 (preferred) 1,4-Benzodiazepine-2,5-dione scaffold, 31 (source_name) BDBM31301 (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:BDBM31301 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31301 Open - 10.1016/j.bmcl.2006.04.009 PMID: 16647257
PubChem CID44176181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCN1C(=O)[C@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)cc2N)C(=O)c2cc(I)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001433/BDB001433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001433/BDB001433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001433/BDB001433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001433/BDB001433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001433/BDB001433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31301 IC50 12200 nM Low DOI: 10.1016/j.bmcl.2006.04.009
PMID: 16647257 		1