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US9593129, Example 278

E3L013353
Internal ID: BDB013353
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013353/BDB013353.sdf
Basic Properties
Compound ID
E3L013353
Internal ID
BDB013353
Molecular formula
C33H33Cl2N3O5S
Molecular weight
654.616000
Exact mass
653.151798
XLogP
7.3272
TPSA
99.3500
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 0.20000000 nM
1 activity record(s) imported
InChIKey
QOAQLKTWNCTKNW-ZJMXYDMKSA-N
SMILES
[C-]#[N+]c1ccccc1N(C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1)S(C)(=O)=O
Aliases
BDBM299600 (preferred) US9593129, Example 278 (source_name) BDBM299600 (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:BDBM299600 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299600 Open - 10.7270/Q20P1232
PubChem CID137528947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C-]#[N+]c1ccccc1N(C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1)S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013353/BDB013353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013353/BDB013353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013353/BDB013353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013353/BDB013353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013353/BDB013353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299600 IC50 0.2 nM Very high DOI: 10.7270/Q20P1232 1