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US11407721, Example 75

E3L026787
Internal ID: BDB026787
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026787/BDB026787.sdf
Basic Properties
Compound ID
E3L026787
Internal ID
BDB026787
Molecular formula
C21H21Cl2NO5S
Molecular weight
470.374000
Exact mass
469.051749
XLogP
4.2845
TPSA
91.7500
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 2410.00000000 nM
1 activity record(s) imported
InChIKey
ISMHSIODMKAFIJ-SXLOBPIMSA-N
SMILES
CC(C)N1C(=O)[C@H](CC(=O)O)S(=O)(=O)[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM562828 (preferred) US11407721, Example 75 (source_name) BDBM562828 (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:BDBM562828 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562828 Open - 10.7270/Q20P1378
PubChem CID90372191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1C(=O)[C@H](CC(=O)O)S(=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/BDB026787/BDB026787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026787/BDB026787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026787/BDB026787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026787/BDB026787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026787/BDB026787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562828 IC50 2410 nM Low DOI: 10.7270/Q20P1378 1