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US20250296939, Example 16

E3L041378
Internal ID: BDB041378
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB041378/BDB041378.sdf
Basic Properties
Compound ID
E3L041378
Internal ID
BDB041378
Molecular formula
C27H25N5O4S
Molecular weight
515.595000
Exact mass
515.162725
XLogP
4.5976
TPSA
113.6000
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 165.00000000 nM
1 activity record(s) imported
InChIKey
LKJMALHAACHMPN-LJQANCHMSA-N
SMILES
Cc1c([C@H](CC(=O)O)c2cc(N3CCOc4ccc(O)nc4C3)c3sccc3c2)ccc2c1nnn2C
Aliases
BDBM773625 (preferred) US20250296939, Example 16 (source_name) BDBM773625 (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:BDBM773625 medium
; target=NAD(P)H dehydrogenase [quinone] 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773625 Open - 10.7270/Q24J0KXH
PubChem CID177859252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c([C@H](CC(=O)O)c2cc(N3CCOc4ccc(O)nc4C3)c3sccc3c2)ccc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041378/BDB041378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041378/BDB041378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041378/BDB041378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041378/BDB041378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041378/BDB041378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
NAD(P)H dehydrogenase [quinone] 1
Q14145
E3 ligase component 		BindingDB:BDBM773625 IC50 165 nM Moderate DOI: 10.7270/Q24J0KXH 1