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1,4-Benzodiazepine-2,5-dione, 12m

E3L001445
Internal ID: BDB001445
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001445/BDB001445.sdf
Basic Properties
Compound ID
E3L001445
Internal ID
BDB001445
Molecular formula
C29H28Cl2IN5O3
Molecular weight
692.385000
Exact mass
691.061393
XLogP
4.9033
TPSA
98.9800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 1550.00000000 nM
1 activity record(s) imported
InChIKey
NUGGDLILWIMASB-CRYYWNKWSA-N
SMILES
C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CC(=O)N2CCNCC2)C(=O)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM31316 (preferred) 1,4-Benzodiazepine-2,5-dione, 12m (source_name) BDBM31316 (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:BDBM31316 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31316 Open - 10.1016/j.bmcl.2006.03.067 PMID: 16630722
PubChem CID11952566 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CC(=O)N2CCNCC2)C(=O)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001445/BDB001445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001445/BDB001445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001445/BDB001445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001445/BDB001445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001445/BDB001445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31316 IC50 1550 nM Low DOI: 10.1016/j.bmcl.2006.03.067
PMID: 16630722 		1