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US9593129, Example 42

E3L013306
Internal ID: BDB013306
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013306/BDB013306.sdf
Basic Properties
Compound ID
E3L013306
Internal ID
BDB013306
Molecular formula
C22H23Cl2NO3
Molecular weight
420.336000
Exact mass
419.105499
XLogP
5.5515
TPSA
57.6100
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 410.00000000 nM
1 activity record(s) imported
InChIKey
GRVKUEQTAYRZAX-LDQXTDLNSA-N
SMILES
CCCN1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM299366 (preferred) US9593129, Example 42 (source_name) BDBM299366 (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:BDBM299366 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299366 Open - 10.7270/Q20P1232
PubChem CID56591347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1C(=O)[C@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013306/BDB013306.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013306/BDB013306.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013306/BDB013306.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013306/BDB013306.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013306/BDB013306.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299366 IC50 410 nM Moderate DOI: 10.7270/Q20P1232 1