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US11407721, Example 55

E3L026767
Internal ID: BDB026767
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026767/BDB026767.sdf
Basic Properties
Compound ID
E3L026767
Internal ID
BDB026767
Molecular formula
C30H28Cl2N2O6S
Molecular weight
615.535000
Exact mass
614.104513
XLogP
5.7744
TPSA
124.7700
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 179.00000000 nM
1 activity record(s) imported
InChIKey
WEBCGFZJJBTPNT-GCFVYEKYSA-N
SMILES
CCC[C@H](C(=O)O)N1C(=O)[C@H](Cc2ccc(S(C)(=O)=O)cc2C#N)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM562808 (preferred) US11407721, Example 55 (source_name) BDBM562808 (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:BDBM562808 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562808 Open - 10.7270/Q20P1378
PubChem CID90371903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H](C(=O)O)N1C(=O)[C@H](Cc2ccc(S(C)(=O)=O)cc2C#N)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026767/BDB026767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026767/BDB026767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026767/BDB026767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026767/BDB026767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026767/BDB026767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562808 IC50 179 nM Moderate DOI: 10.7270/Q20P1378 1