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US11407721, Example 72

E3L026784
Internal ID: BDB026784
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026784/BDB026784.sdf
Basic Properties
Compound ID
E3L026784
Internal ID
BDB026784
Molecular formula
C21H20Cl2OS
Molecular weight
391.363000
Exact mass
390.061192
XLogP
6.5505
TPSA
17.0700
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 1250.00000000 nM
2 activity record(s) imported
InChIKey
ZGKYOMGTRZWPLK-LLQWEQGGSA-N
SMILES
O=C1CS[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)C1CC1CC1
Aliases
BDBM562825 (preferred) US11407721, Example 72 (source_name) BDBM562825 (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:BDBM562825 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562825 Open - 10.7270/Q20P1378
PubChem CID145748338 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CS[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)C1CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026784/BDB026784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026784/BDB026784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026784/BDB026784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026784/BDB026784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026784/BDB026784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562825 IC50 1250 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562825 IC50 6170 nM Low DOI: 10.7270/Q20P1378 1