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US11407721, Example 12

E3L026729
Internal ID: BDB026729
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026729/BDB026729.sdf
Basic Properties
Compound ID
E3L026729
Internal ID
BDB026729
Molecular formula
C20H19Cl2NO2
Molecular weight
376.283000
Exact mass
375.079284
XLogP
5.0446
TPSA
29.5400
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 1800.00000000 nM
3 activity record(s) imported
InChIKey
USNQYGDSTBFBSK-VQTJNVASSA-N
SMILES
O=C1CO[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N1CC1CC1
Aliases
BDBM562765 (preferred) US11407721, Example 12 (source_name) BDBM562765 (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:BDBM562765 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562765 Open - 10.7270/Q20P1378
PubChem CID86281255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CO[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/BDB026729/BDB026729.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026729/BDB026729.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026729/BDB026729.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026729/BDB026729.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026729/BDB026729.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562765 IC50 1800 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562765 IC50 10000 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562765 IC50 8200 nM Low DOI: 10.7270/Q20P1378 1