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BDBM43353

E3L002146
Internal ID: BDB002146
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002146/BDB002146.sdf
Basic Properties
Compound ID
E3L002146
Internal ID
BDB002146
Molecular formula
C27H34N2O6
Molecular weight
482.577000
Exact mass
482.241687
XLogP
4.2178
TPSA
77.5400
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 47120.00000000 nM
1 activity record(s) imported
InChIKey
QAICVUGPWYZAJL-UHFFFAOYSA-N
SMILES
COc1ccc(C2C(C(=O)N3CCCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
Aliases
BDBM43353 (preferred) 6-(4-Methoxyphenyl)-5-(piperidin-1-ylcarbonyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one (source_name) BDBM43353 (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:BDBM43353 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43353 Open - 10.7270/Q21J984Z
PubChem CID3237621 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2C(C(=O)N3CCCCC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002146/BDB002146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002146/BDB002146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002146/BDB002146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002146/BDB002146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002146/BDB002146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43353 EC50 47120 nM Low DOI: 10.7270/Q21J984Z 1