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BDBM43418

E3L002211
Internal ID: BDB002211
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002211/BDB002211.sdf
Basic Properties
Compound ID
E3L002211
Internal ID
BDB002211
Molecular formula
C27H28N2O5
Molecular weight
460.530000
Exact mass
460.199822
XLogP
4.2735
TPSA
93.7300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 7510.00000000 nM
1 activity record(s) imported
InChIKey
PLXHCDPVOCPDMH-UHFFFAOYSA-N
SMILES
COc1ccc(C)cc1NC(=O)C(OC(=O)CNC(=O)c1cc(C)cc(C)c1)c1ccccc1
Aliases
BDBM43418 (preferred) [2-(2-Methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate (source_name) BDBM43418 (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:BDBM43418 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43418 Open - 10.7270/Q21J984Z
PubChem CID4660908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C)cc1NC(=O)C(OC(=O)CNC(=O)c1cc(C)cc(C)c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002211/BDB002211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002211/BDB002211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002211/BDB002211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002211/BDB002211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002211/BDB002211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43418 EC50 7510 nM Low DOI: 10.7270/Q21J984Z 1