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US20250092064, Example 78

E3L036355
Internal ID: BDB036355
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB036355/BDB036355.sdf
Basic Properties
Compound ID
E3L036355
Internal ID
BDB036355
Molecular formula
C31H35N5O4S
Molecular weight
573.719000
Exact mass
573.240976
XLogP
5.9324
TPSA
110.1900
HBA / HBD
9 / 4
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
KLMXNYMWBNEGTN-JGJWGBQXSA-N
SMILES
CC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3ccc4c(c3C)NNN4C)cc3ccsc23)C(C)c2nc(O)ccc2O1
Aliases
BDBM728892 (preferred) US20250092064, Example 78 (source_name) BDBM728892 (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:BDBM728892 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM728892 Open - 10.7270/Q2C53RDC
PubChem CID176510896 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(c3C)NNN4C)cc3ccsc23)C(C)c2nc(O)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036355/BDB036355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036355/BDB036355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036355/BDB036355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036355/BDB036355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036355/BDB036355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM728892 IC50 65 nM High DOI: 10.7270/Q2C53RDC 1