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US11407721, Example 78

E3L026790
Internal ID: BDB026790
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026790/BDB026790.sdf
Basic Properties
Compound ID
E3L026790
Internal ID
BDB026790
Molecular formula
C22H23Cl2NO5
Molecular weight
452.334000
Exact mass
451.095328
XLogP
4.2488
TPSA
87.0700
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 611.00000000 nM
1 activity record(s) imported
InChIKey
GOJFTLJDUNFYCJ-ZSXPUABSSA-N
SMILES
CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)O)O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM562831 (preferred) US11407721, Example 78 (source_name) BDBM562831 (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:BDBM562831 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562831 Open - 10.7270/Q20P1378
PubChem CID90371760 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CO)N1C(=O)[C@@H](CC(=O)O)O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026790/BDB026790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026790/BDB026790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026790/BDB026790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026790/BDB026790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026790/BDB026790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562831 IC50 611 nM Moderate DOI: 10.7270/Q20P1378 1