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US9593129, Example 5

E3L013293
Internal ID: BDB013293
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013293/BDB013293.sdf
Basic Properties
Compound ID
E3L013293
Internal ID
BDB013293
Molecular formula
C26H29Cl2NO5
Molecular weight
506.426000
Exact mass
505.142278
XLogP
5.8733
TPSA
83.9100
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 270.00000000 nM
1 activity record(s) imported
InChIKey
MCRCUPOPKHYMAD-UWSZBUKDSA-N
SMILES
CCC[C@@H](C(=O)OCC)N1C(=O)[C@@H](CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM299328 (preferred) US9593129, Example 5 (source_name) BDBM299328 (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:BDBM299328 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299328 Open - 10.7270/Q20P1232
PubChem CID56591302 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@@H](C(=O)OCC)N1C(=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/BDB013293/BDB013293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013293/BDB013293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013293/BDB013293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013293/BDB013293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013293/BDB013293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299328 IC50 270 nM Moderate DOI: 10.7270/Q20P1232 1