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US20250092064, Example 63

E3L036339
Internal ID: BDB036339
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036339/BDB036339.sdf
Basic Properties
Compound ID
E3L036339
Internal ID
BDB036339
Molecular formula
C31H33N5O3S
Molecular weight
555.704000
Exact mass
555.230411
XLogP
6.2272
TPSA
93.3700
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
WZIBIBKUCWNCBW-DNVKUUNQSA-N
SMILES
CC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3ccc4c(nnn4C)c3C)cc3ccsc23)[C@@H](C)c2ncccc2O1
Aliases
BDBM728876 (preferred) US20250092064, Example 63 (source_name) BDBM728876 (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:BDBM728876 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728876 Open - 10.7270/Q2C53RDC
PubChem CID169261881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3ccc4c(nnn4C)c3C)cc3ccsc23)[C@@H](C)c2ncccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036339/BDB036339.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036339/BDB036339.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036339/BDB036339.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036339/BDB036339.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036339/BDB036339.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728876 IC50 20 nM High DOI: 10.7270/Q2C53RDC 1