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US9593129, Example 106

E3L013319
Internal ID: BDB013319
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013319/BDB013319.sdf
Basic Properties
Compound ID
E3L013319
Internal ID
BDB013319
Molecular formula
C25H27Cl2NO4
Molecular weight
476.400000
Exact mass
475.131714
XLogP
5.4450
TPSA
77.8400
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
WQURFVOLUVMMKK-LCGPZFEISA-N
SMILES
C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C2CC[C@H](O)C2)C1=O
Aliases
BDBM299430 (preferred) US9593129, Example 106 (source_name) BDBM299430 (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:BDBM299430 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299430 Open - 10.7270/Q20P1232
PubChem CID58573804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C2CC[C@H](O)C2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013319/BDB013319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013319/BDB013319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013319/BDB013319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013319/BDB013319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013319/BDB013319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299430 IC50 190 nM Moderate DOI: 10.7270/Q20P1232 1