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US11407721, Example 66

E3L026778
Internal ID: BDB026778
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026778/BDB026778.sdf
Basic Properties
Compound ID
E3L026778
Internal ID
BDB026778
Molecular formula
C23H22Cl2N2O4
Molecular weight
461.345000
Exact mass
460.095663
XLogP
5.1702
TPSA
90.6300
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 697.00000000 nM
2 activity record(s) imported
InChIKey
XKUYNNZACAGYEX-LMSKBGPXSA-N
SMILES
CCCC(C#N)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM562819 (preferred) US11407721, Example 66 (source_name) BDBM562819 (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:BDBM562819 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562819 Open - 10.7270/Q20P1378
PubChem CID137355924 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C#N)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/BDB026778/BDB026778.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026778/BDB026778.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026778/BDB026778.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026778/BDB026778.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026778/BDB026778.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562819 IC50 718 nM Moderate DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562819 IC50 697 nM Moderate DOI: 10.7270/Q20P1378 1