< Back to small molecule database

1,4-Benzodiazepine-2,5-dione antagonist, 3

E3L001447
Internal ID: BDB001447
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB001447/BDB001447.sdf
Basic Properties
Compound ID
E3L001447
Internal ID
BDB001447
Molecular formula
C25H20Cl2IN3O4
Molecular weight
624.262000
Exact mass
622.987559
XLogP
4.5834
TPSA
98.7400
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 2120.00000000 nM
1 activity record(s) imported
InChIKey
RWPFTTITCVNHHF-VXKWHMMOSA-N
SMILES
O=C(NCCO)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM31319 (preferred) 1,4-Benzodiazepine-2,5-dione antagonist, 3 (source_name) BDBM31319 (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:BDBM31319 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31319 Open - 10.1016/j.bmcl.2006.03.055 PMID: 16600594
PubChem CID44176186 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCO)[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001447/BDB001447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001447/BDB001447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001447/BDB001447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001447/BDB001447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001447/BDB001447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM31319 IC50 2120 nM Low DOI: 10.1016/j.bmcl.2006.03.055
PMID: 16600594 		1