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US9593129, Example 155

E3L013333
Internal ID: BDB013333
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013333/BDB013333.sdf
Basic Properties
Compound ID
E3L013333
Internal ID
BDB013333
Molecular formula
C25H29Cl2NO4
Molecular weight
478.416000
Exact mass
477.147364
XLogP
5.6910
TPSA
77.8400
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
YUALYRLIFVPOHL-STUNAUQMSA-N
SMILES
CC[C@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
Aliases
BDBM299479 (preferred) US9593129, Example 155 (source_name) BDBM299479 (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:BDBM299479 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299479 Open - 10.7270/Q20P1232
PubChem CID121336908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]([C@H](C)O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013333/BDB013333.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013333/BDB013333.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013333/BDB013333.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013333/BDB013333.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013333/BDB013333.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299479 IC50 11 nM High DOI: 10.7270/Q20P1232 1