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US20250092064, Example 89

E3L036365
Internal ID: BDB036365
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036365/BDB036365.sdf
Basic Properties
Compound ID
E3L036365
Internal ID
BDB036365
Molecular formula
C38H51N5O3Si
Molecular weight
653.944000
Exact mass
653.376117
XLogP
7.6257
TPSA
82.3700
HBA / HBD
7 / 0
Rotatable bonds
10
Heavy atoms / rings
47 / 6
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
INGCSFJDGSHFAQ-ROLNKGEOSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(c3ccc4c(c3)nnn4C)C(C)(C)C(=O)OCC[Si](C)(C)C)cc3c2CCC3)[C@@H](C)c2ncccc2O1
Aliases
BDBM728902 (preferred) US20250092064, Example 89 (source_name) BDBM728902 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM728902 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728902 Open - 10.7270/Q2C53RDC
PubChem CID176510903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(Cc2cc(C(c3ccc4c(c3)nnn4C)C(C)(C)C(=O)OCC[Si](C)(C)C)cc3c2CCC3)[C@@H](C)c2ncccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036365/BDB036365.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036365/BDB036365.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036365/BDB036365.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036365/BDB036365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036365/BDB036365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728902 IC50 <10 nM Very high DOI: 10.7270/Q2C53RDC 1