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US11407721, Example 39

E3L026751
Internal ID: BDB026751
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026751/BDB026751.sdf
Basic Properties
Compound ID
E3L026751
Internal ID
BDB026751
Molecular formula
C23H19ClN2O2
Molecular weight
390.870000
Exact mass
390.113506
XLogP
5.0471
TPSA
42.4300
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 6640.00000000 nM
2 activity record(s) imported
InChIKey
HQLKDGGLZIBXPN-VBYAABMFSA-N
SMILES
CN1C(=O)/C(=C/c2cccnc2)O[C@@H](c2ccccc2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM562792 (preferred) US11407721, Example 39 (source_name) BDBM562792 (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:BDBM562792 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562792 Open - 10.7270/Q20P1378
PubChem CID118631957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)/C(=C/c2cccnc2)O[C@@H](c2ccccc2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026751/BDB026751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026751/BDB026751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026751/BDB026751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026751/BDB026751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026751/BDB026751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562792 IC50 10400 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562792 IC50 6640 nM Low DOI: 10.7270/Q20P1378 1