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BDBM43438

E3L002231
Internal ID: BDB002231
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002231/BDB002231.sdf
Basic Properties
Compound ID
E3L002231
Internal ID
BDB002231
Molecular formula
C16H21NO3
Molecular weight
275.348000
Exact mass
275.152144
XLogP
3.0554
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 777290.00000000 nM
1 activity record(s) imported
InChIKey
PMCTZEBOBSGIFA-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CCC2CC(C)(C)OC2=O)cc1
Aliases
BDBM43438 (preferred) 3-(5,5-dimethyl-2-oxooxolan-3-yl)-N-(4-methylphenyl)propanamide (source_name) BDBM43438 (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:BDBM43438 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43438 Open - 10.7270/Q21J984Z
PubChem CID4198019 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)CCC2CC(C)(C)OC2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002231/BDB002231.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002231/BDB002231.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002231/BDB002231.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002231/BDB002231.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002231/BDB002231.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43438 EC50 777290 nM Low DOI: 10.7270/Q21J984Z 1