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US11407721, Example 73

E3L026785
Internal ID: BDB026785
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026785/BDB026785.sdf
Basic Properties
Compound ID
E3L026785
Internal ID
BDB026785
Molecular formula
C22H23Cl2NO3S
Molecular weight
452.403000
Exact mass
451.077570
XLogP
5.2214
TPSA
54.4500
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 466.00000000 nM
2 activity record(s) imported
InChIKey
HVHAGGDWFLSMMK-UXHICEINSA-N
SMILES
CC1(C)C(=O)N(CC2CC2)[C@H](c2ccc(Cl)cc2)[C@H](c2cccc(Cl)c2)S1(=O)=O
Aliases
BDBM562826 (preferred) US11407721, Example 73 (source_name) BDBM562826 (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:BDBM562826 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562826 Open - 10.7270/Q20P1378
PubChem CID90371790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C(=O)N(CC2CC2)[C@H](c2ccc(Cl)cc2)[C@H](c2cccc(Cl)c2)S1(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026785/BDB026785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026785/BDB026785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026785/BDB026785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026785/BDB026785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026785/BDB026785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562826 IC50 2740 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562826 IC50 466 nM Moderate DOI: 10.7270/Q20P1378 1