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1,4-Benzodiazepine-2,5-dione scaffold, 32

E3L001435
Internal ID: BDB001435
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001435/BDB001435.sdf
Basic Properties
Compound ID
E3L001435
Internal ID
BDB001435
Molecular formula
C31H34Cl2IN5O2
Molecular weight
706.456000
Exact mass
705.113429
XLogP
5.9381
TPSA
73.1200
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 5660.00000000 nM
1 activity record(s) imported
InChIKey
MUHZTXDQFRVJAS-LJAQVGFWSA-N
SMILES
CN1CCN(CCCCN2C(=O)[C@H](c3ccc(Cl)cc3)N(Cc3ccc(Cl)cc3N)C(=O)c3cc(I)ccc32)CC1
Aliases
BDBM31303 (preferred) 1,4-Benzodiazepine-2,5-dione scaffold, 32 (source_name) BDBM31303 (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:BDBM31303 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31303 Open - 10.1016/j.bmcl.2006.04.009 PMID: 16647257
PubChem CID44176183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CCCCN2C(=O)[C@H](c3ccc(Cl)cc3)N(Cc3ccc(Cl)cc3N)C(=O)c3cc(I)ccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001435/BDB001435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001435/BDB001435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001435/BDB001435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001435/BDB001435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001435/BDB001435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31303 IC50 5660 nM Low DOI: 10.1016/j.bmcl.2006.04.009
PMID: 16647257 		1