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US11407721, Example 16

E3L026733
Internal ID: BDB026733
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026733/BDB026733.sdf
Basic Properties
Compound ID
E3L026733
Internal ID
BDB026733
Molecular formula
C22H23Cl2NO3
Molecular weight
420.336000
Exact mass
419.105499
XLogP
4.7956
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 876.00000000 nM
3 activity record(s) imported
InChIKey
BTFDOQOPNARQSS-QHAWAJNXSA-N
SMILES
O=C1[C@@H](CCO)O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N1CC1CC1
Aliases
BDBM562770 (preferred) US11407721, Example 16 (source_name) BDBM562770 (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:BDBM562770 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562770 Open - 10.7270/Q20P1378
PubChem CID86281514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1[C@@H](CCO)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/BDB026733/BDB026733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026733/BDB026733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026733/BDB026733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026733/BDB026733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026733/BDB026733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562770 IC50 2600 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562770 IC50 3970 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562770 IC50 876 nM Moderate DOI: 10.7270/Q20P1378 1