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US20250296939, Example 49

E3L041411
Internal ID: BDB041411
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB041411/BDB041411.sdf
Basic Properties
Compound ID
E3L041411
Internal ID
BDB041411
Molecular formula
C31H34N6O4S
Molecular weight
586.718000
Exact mass
586.236225
XLogP
5.4029
TPSA
126.4900
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 > 300.00000000 nM
1 activity record(s) imported
InChIKey
KZEHIVBQVAANNK-QFQXNSOFSA-N
SMILES
CC[C@@H]1CN(Cc2cc([C@H](c3cnc4c(nnn4C)c3C)C(C)(C)C(=O)O)cc3ccsc23)Cc2nc(O)ccc2O1
Aliases
BDBM773658 (preferred) US20250296939, Example 49 (source_name) BDBM773658 (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:BDBM773658 medium
; target=NAD(P)H dehydrogenase [quinone] 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773658 Open - 10.7270/Q24J0KXH
PubChem CID169261315 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](c3cnc4c(nnn4C)c3C)C(C)(C)C(=O)O)cc3ccsc23)Cc2nc(O)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041411/BDB041411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041411/BDB041411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041411/BDB041411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041411/BDB041411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041411/BDB041411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
NAD(P)H dehydrogenase [quinone] 1
Q14145
E3 ligase component 		BindingDB:BDBM773658 IC50 >300 nM Uncertain DOI: 10.7270/Q24J0KXH 1