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US9593129, Example 270

E3L013346
Internal ID: BDB013346
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013346/BDB013346.sdf
Basic Properties
Compound ID
E3L013346
Internal ID
BDB013346
Molecular formula
C30H34Cl2N2O5S
Molecular weight
605.584000
Exact mass
604.156549
XLogP
5.7821
TPSA
103.7800
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
UEIXAPRJBQBMEZ-BLUNXUMHSA-N
SMILES
C[C@]1(C2(C(=O)O)CC2)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@H](CNS(=O)(=O)C2CC2)C2CC2)C1=O
Aliases
BDBM299593 (preferred) US9593129, Example 270 (source_name) BDBM299593 (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:BDBM299593 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299593 Open - 10.7270/Q20P1232
PubChem CID58573096 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(C2(C(=O)O)CC2)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@H](CNS(=O)(=O)C2CC2)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013346/BDB013346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013346/BDB013346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013346/BDB013346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013346/BDB013346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013346/BDB013346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299593 IC50 5.5 nM Very high DOI: 10.7270/Q20P1232 1