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US11407721, Example 70

E3L026782
Internal ID: BDB026782
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026782/BDB026782.sdf
Basic Properties
Compound ID
E3L026782
Internal ID
BDB026782
Molecular formula
C29H24Cl2N2O4
Molecular weight
535.427000
Exact mass
534.111313
XLogP
5.9808
TPSA
90.6300
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 6990.00000000 nM
2 activity record(s) imported
InChIKey
XTXXVBJFTBMVSK-XUJYPJAKSA-N
SMILES
N#Cc1ccc(C[C@@H]2O[C@@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](C(=O)O)C3CC3)C2=O)cc1
Aliases
BDBM562823 (preferred) US11407721, Example 70 (source_name) BDBM562823 (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:BDBM562823 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562823 Open - 10.7270/Q20P1378
PubChem CID165414773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C[C@@H]2O[C@@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](C(=O)O)C3CC3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026782/BDB026782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026782/BDB026782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026782/BDB026782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026782/BDB026782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026782/BDB026782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562823 IC50 8800 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562823 IC50 6990 nM Low DOI: 10.7270/Q20P1378 1