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US20250092064, Example 81

E3L036357
Internal ID: BDB036357
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036357/BDB036357.sdf
Basic Properties
Compound ID
E3L036357
Internal ID
BDB036357
Molecular formula
C30H34N6O4S
Molecular weight
574.707000
Exact mass
574.236225
XLogP
5.3274
TPSA
123.0800
HBA / HBD
10 / 4
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
AKAAPCUHJQJKNO-TWBYEDGTSA-N
SMILES
CC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cnc4c(c3C)NNN4C)cc3ccsc23)C(C)c2nc(O)ccc2O1
Aliases
BDBM728894 (preferred) US20250092064, Example 81 (source_name) BDBM728894 (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:BDBM728894 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728894 Open - 10.7270/Q2C53RDC
PubChem CID176510898 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)c3cnc4c(c3C)NNN4C)cc3ccsc23)C(C)c2nc(O)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036357/BDB036357.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036357/BDB036357.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036357/BDB036357.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036357/BDB036357.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036357/BDB036357.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728894 IC50 20 nM High DOI: 10.7270/Q2C53RDC 1