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US9593129, Example 344

E3L013366
Internal ID: BDB013366
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013366/BDB013366.sdf
Basic Properties
Compound ID
E3L013366
Internal ID
BDB013366
Molecular formula
C27H33Cl2NO5S
Molecular weight
554.536000
Exact mass
553.145650
XLogP
6.1350
TPSA
91.7500
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 0.40000000 nM
1 activity record(s) imported
InChIKey
MABNPXAXACEAMW-CXQACEEJSA-N
SMILES
CC[C@@H](CS(=O)(=O)CC)N1C(=O)[C@@](CC)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM299663 (preferred) US9593129, Example 344 (source_name) BDBM299663 (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:BDBM299663 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299663 Open - 10.7270/Q20P1232
PubChem CID58573865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CS(=O)(=O)CC)N1C(=O)[C@@](CC)(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/BDB013366/BDB013366.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013366/BDB013366.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013366/BDB013366.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013366/BDB013366.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013366/BDB013366.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299663 IC50 0.4 nM Very high DOI: 10.7270/Q20P1232 1