< Back to small molecule database

US11407721, Example 14 Step B

E3L026731
Internal ID: BDB026731
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026731/BDB026731.sdf
Basic Properties
Compound ID
E3L026731
Internal ID
BDB026731
Molecular formula
C23H25Cl2NO4
Molecular weight
450.362000
Exact mass
449.116064
XLogP
4.1565
TPSA
70.0000
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3670.00000000 nM
2 activity record(s) imported
InChIKey
UXPNGKJMGNJWPS-MBDNFAEBSA-N
SMILES
O=C1[C@H](C[C@@H](O)CO)O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1
Aliases
BDBM562768 (preferred) US11407721, Example 14 Step B (source_name) BDBM562768 (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:BDBM562768 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562768 Open - 10.7270/Q20P1378
PubChem CID86281387 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1[C@H](C[C@@H](O)CO)O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N1CC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026731/BDB026731.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026731/BDB026731.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026731/BDB026731.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026731/BDB026731.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026731/BDB026731.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562768 IC50 3670 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562768 IC50 4640 nM Low DOI: 10.7270/Q20P1378 1