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US10981898, Example 29

E3L020779
Internal ID: BDB020779
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB020779/BDB020779.sdf
Basic Properties
Compound ID
E3L020779
Internal ID
BDB020779
Molecular formula
C44H45Cl2NO4Si
Molecular weight
750.839000
Exact mass
749.249491
XLogP
9.2037
TPSA
59.0000
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
52 / 7
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
NRSLMJAUYKGDGV-UHFFFAOYSA-N
SMILES
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2(OCC1(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1)c1ccc(Cl)cc1
Aliases
BDBM492935 (preferred) US10981898, Example 29 (source_name) BDBM492935 (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:BDBM492935 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM492935 Open - 10.7270/Q2154M5V
PubChem CID145765568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2(OCC1(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020779/BDB020779.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020779/BDB020779.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020779/BDB020779.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020779/BDB020779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020779/BDB020779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM492935 IC50 110 nM Moderate DOI: 10.7270/Q2154M5V 1