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BDBM43379

E3L002172
Internal ID: BDB002172
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002172/BDB002172.sdf
Basic Properties
Compound ID
E3L002172
Internal ID
BDB002172
Molecular formula
C23H23ClN2O6
Molecular weight
458.898000
Exact mass
458.124464
XLogP
4.4750
TPSA
115.6100
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 12390.00000000 nM
1 activity record(s) imported
InChIKey
AWEVAFGPTHYXOX-UHFFFAOYSA-N
SMILES
O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCCCC1
Aliases
BDBM43379 (preferred) [2-(Cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (source_name) BDBM43379 (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:BDBM43379 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43379 Open - 10.7270/Q21J984Z
PubChem CID2371253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002172/BDB002172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002172/BDB002172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002172/BDB002172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002172/BDB002172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002172/BDB002172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43379 EC50 12390 nM Low DOI: 10.7270/Q21J984Z 1