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US11407721, Example 69

E3L026781
Internal ID: BDB026781
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026781/BDB026781.sdf
Basic Properties
Compound ID
E3L026781
Internal ID
BDB026781
Molecular formula
C25H23Cl2N3O5
Molecular weight
516.381000
Exact mass
515.101476
XLogP
5.3206
TPSA
105.7600
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 617.00000000 nM
2 activity record(s) imported
InChIKey
GWQMSXSOODJZMZ-CWKRKGSWSA-N
SMILES
Cc1nnc([C@@H](C2CC2)N2C(=O)[C@@H](CC(=O)O)O[C@H](c3cccc(Cl)c3)[C@@H]2c2ccc(Cl)cc2)o1
Aliases
BDBM562822 (preferred) US11407721, Example 69 (source_name) BDBM562822 (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:BDBM562822 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562822 Open - 10.7270/Q20P1378
PubChem CID90372142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc([C@@H](C2CC2)N2C(=O)[C@@H](CC(=O)O)O[C@H](c3cccc(Cl)c3)[C@@H]2c2ccc(Cl)cc2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026781/BDB026781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026781/BDB026781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026781/BDB026781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026781/BDB026781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026781/BDB026781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562822 IC50 924 nM Moderate DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562822 IC50 617 nM Moderate DOI: 10.7270/Q20P1378 1