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US11407721, Example 40

E3L026752
Internal ID: BDB026752
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026752/BDB026752.sdf
Basic Properties
Compound ID
E3L026752
Internal ID
BDB026752
Molecular formula
C23H26Cl2N2O3
Molecular weight
449.378000
Exact mass
448.132048
XLogP
4.3553
TPSA
42.0100
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 6590.00000000 nM
2 activity record(s) imported
InChIKey
ISEMFQGMTRGCLK-BHIFYINESA-N
SMILES
CN1C(=O)[C@@H](CCN2CCOCC2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM562793 (preferred) US11407721, Example 40 (source_name) BDBM562793 (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:BDBM562793 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562793 Open - 10.7270/Q20P1378
PubChem CID86282331 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)[C@@H](CCN2CCOCC2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026752/BDB026752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026752/BDB026752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026752/BDB026752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026752/BDB026752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026752/BDB026752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562793 IC50 19100 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562793 IC50 6590 nM Low DOI: 10.7270/Q20P1378 1