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

E3L001430
Internal ID: BDB001430
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001430/BDB001430.sdf
Basic Properties
Compound ID
E3L001430
Internal ID
BDB001430
Molecular formula
C30H29Cl2IN4O3
Molecular weight
691.397000
Exact mass
690.066144
XLogP
5.7318
TPSA
79.1100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
SKDYLCZPJKRLHY-MHZLTWQESA-N
SMILES
Nc1cc(C2(N3C(=O)c4cc(I)ccc4N(CCN4CCOCC4)C(=O)[C@@H]3c3ccc(Cl)cc3)CC2)ccc1Cl
Aliases
BDBM31298 (preferred) 1,4-Benzodiazepine-2,5-dione scaffold, 24 (source_name) BDBM31298 (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:BDBM31298 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31298 Open - 10.1016/j.bmcl.2006.04.009 PMID: 16647257
PubChem CID44176178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(C2(N3C(=O)c4cc(I)ccc4N(CCN4CCOCC4)C(=O)[C@@H]3c3ccc(Cl)cc3)CC2)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001430/BDB001430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001430/BDB001430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001430/BDB001430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001430/BDB001430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001430/BDB001430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31298 IC50 25000 nM Low DOI: 10.1016/j.bmcl.2006.04.009
PMID: 16647257 		1