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BDBM43433

E3L002226
Internal ID: BDB002226
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002226/BDB002226.sdf
Basic Properties
Compound ID
E3L002226
Internal ID
BDB002226
Molecular formula
C15H17ClN2O3
Molecular weight
308.765000
Exact mass
308.092770
XLogP
3.8685
TPSA
72.2400
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
EC50 unknown 7211770.00000000 nM
1 activity record(s) imported
InChIKey
YNDMIHODAMPJMP-UHFFFAOYSA-N
SMILES
O=C(NCCC1=CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1
Aliases
BDBM43433 (preferred) 4-chloro-N-[2-(1-cyclohexen-1-yl)ethyl]-3-nitrobenzamide (source_name) BDBM43433 (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:BDBM43433 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43433 Open - 10.7270/Q21J984Z
PubChem CID873835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCC1=CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002226/BDB002226.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002226/BDB002226.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002226/BDB002226.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002226/BDB002226.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002226/BDB002226.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43433 EC50 7211770 nM Low DOI: 10.7270/Q21J984Z 1