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US9593129, Example 47

E3L013307
Internal ID: BDB013307
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013307/BDB013307.sdf
Basic Properties
Compound ID
E3L013307
Internal ID
BDB013307
Molecular formula
C24H25Cl2NO3
Molecular weight
446.374000
Exact mass
445.121149
XLogP
5.6399
TPSA
46.6100
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 3630.00000000 nM
1 activity record(s) imported
InChIKey
LSXWGWIINRYFAI-DDVMIGOSSA-N
SMILES
COC(=O)C[C@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
Aliases
BDBM299371 (preferred) US9593129, Example 47 (source_name) BDBM299371 (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:BDBM299371 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299371 Open - 10.7270/Q20P1232
PubChem CID121336879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C[C@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013307/BDB013307.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013307/BDB013307.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013307/BDB013307.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013307/BDB013307.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013307/BDB013307.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299371 IC50 3630 nM Low DOI: 10.7270/Q20P1232 1