< Back to small molecule database

BDBM43423

E3L002216
Internal ID: BDB002216
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002216/BDB002216.sdf
Basic Properties
Compound ID
E3L002216
Internal ID
BDB002216
Molecular formula
C25H33N3O5S
Molecular weight
487.622000
Exact mass
487.214092
XLogP
3.8776
TPSA
88.1800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 6400.00000000 nM
1 activity record(s) imported
InChIKey
KCAXKKFYABLRDV-UHFFFAOYSA-N
SMILES
COc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1
Aliases
BDBM43423 (preferred) 2-(2-methoxyphenoxy)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)acetamide (source_name) BDBM43423 (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:BDBM43423 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43423 Open - 10.7270/Q21J984Z
PubChem CID4880558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002216/BDB002216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002216/BDB002216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002216/BDB002216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002216/BDB002216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002216/BDB002216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43423 EC50 6400 nM Low DOI: 10.7270/Q21J984Z 1