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US11407721, Example 62

E3L026774
Internal ID: BDB026774
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026774/BDB026774.sdf
Basic Properties
Compound ID
E3L026774
Internal ID
BDB026774
Molecular formula
C29H24Cl2N2O4S
Molecular weight
567.494000
Exact mass
566.083384
XLogP
6.2490
TPSA
76.5700
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 15800.00000000 nM
1 activity record(s) imported
InChIKey
ZOHISOPDHUSNHZ-QBYFTLAFSA-N
SMILES
CS(=O)(=O)c1ccc(C[C@H]2O[C@H](c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N(c3cccnc3)C2=O)cc1
Aliases
BDBM562815 (preferred) US11407721, Example 62 (source_name) BDBM562815 (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:BDBM562815 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562815 Open - 10.7270/Q20P1378
PubChem CID159929572 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(C[C@H]2O[C@H](c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N(c3cccnc3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026774/BDB026774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026774/BDB026774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026774/BDB026774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026774/BDB026774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026774/BDB026774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562815 IC50 15800 nM Low DOI: 10.7270/Q20P1378 1