< Back to small molecule database

1,4-Benzodiazepine-2,5-dione antagonist, 21

E3L001463
Internal ID: BDB001463
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001463/BDB001463.sdf
Basic Properties
Compound ID
E3L001463
Internal ID
BDB001463
Molecular formula
C29H25ClF3IN2O4
Molecular weight
684.880000
Exact mass
684.049968
XLogP
7.5096
TPSA
77.9200
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 980.00000000 nM
1 activity record(s) imported
InChIKey
MZNOXHQFXHQCRQ-QUGAMOGWSA-N
SMILES
C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(C(F)(F)F)cc1
Aliases
BDBM31336 (preferred) 1,4-Benzodiazepine-2,5-dione antagonist, 21 (source_name) BDBM31336 (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:BDBM31336 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31336 Open - 10.1016/j.bmcl.2006.03.055 PMID: 16600594
PubChem CID11952816 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001463/BDB001463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001463/BDB001463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001463/BDB001463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001463/BDB001463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001463/BDB001463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31336 IC50 980 nM Moderate DOI: 10.1016/j.bmcl.2006.03.055
PMID: 16600594 		1