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US10981898, Example 20

E3L020773
Internal ID: BDB020773
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB020773/BDB020773.sdf
Basic Properties
Compound ID
E3L020773
Internal ID
BDB020773
Molecular formula
C40H50ClNO4Si
Molecular weight
672.382000
Exact mass
671.319763
XLogP
8.7831
TPSA
70.0000
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
MSTKICFKUWVYLG-UHFFFAOYSA-N
SMILES
CC(C)[Si](C#Cc1ccc(CN2C(=O)c3cc(C(C)(C)O)ccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1)(C(C)C)C(C)C
Aliases
BDBM492927 (preferred) US10981898, Example 20 (source_name) BDBM492927 (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:BDBM492927 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM492927 Open - 10.7270/Q2154M5V
PubChem CID145765537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[Si](C#Cc1ccc(CN2C(=O)c3cc(C(C)(C)O)ccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1)(C(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020773/BDB020773.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020773/BDB020773.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020773/BDB020773.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020773/BDB020773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020773/BDB020773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492927 IC50 11 nM High DOI: 10.7270/Q2154M5V 1