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US11407721, Example 64

E3L026776
Internal ID: BDB026776
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026776/BDB026776.sdf
Basic Properties
Compound ID
E3L026776
Internal ID
BDB026776
Molecular formula
C27H31Cl2N3O3
Molecular weight
516.469000
Exact mass
515.174247
XLogP
4.5773
TPSA
53.0900
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 322.00000000 nM
2 activity record(s) imported
InChIKey
DMOPFPDBKUOWQW-DMTNHVFBSA-N
SMILES
CN1CCN(C(=O)C[C@H]2O[C@H](c3cccc(Cl)c3)[C@H](c3ccc(Cl)cc3)N(CC3CC3)C2=O)CC1
Aliases
BDBM562817 (preferred) US11407721, Example 64 (source_name) BDBM562817 (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:BDBM562817 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562817 Open - 10.7270/Q20P1378
PubChem CID118622876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)C[C@H]2O[C@H](c3cccc(Cl)c3)[C@H](c3ccc(Cl)cc3)N(CC3CC3)C2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026776/BDB026776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026776/BDB026776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026776/BDB026776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026776/BDB026776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026776/BDB026776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562817 IC50 322 nM Moderate DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562817 IC50 2740 nM Low DOI: 10.7270/Q20P1378 1