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US20250296939, Example 68

E3L041430
Internal ID: BDB041430
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB041430/BDB041430.sdf
Basic Properties
Compound ID
E3L041430
Internal ID
BDB041430
Molecular formula
C19H20N4O2S
Molecular weight
368.462000
Exact mass
368.130697
XLogP
3.8010
TPSA
77.4900
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
VTNDHZUCIVWRBW-AWEZNQCLSA-N
SMILES
Cc1c([C@@H](CC(=O)O)c2cc(C)c3sccc3c2)cnc2c1NNN2C
Aliases
BDBM773677 (preferred) US20250296939, Example 68 (source_name) BDBM773677 (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:BDBM773677 medium
; target=NAD(P)H dehydrogenase [quinone] 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773677 Open - 10.7270/Q24J0KXH
PubChem CID177273856 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(C)c3sccc3c2)cnc2c1NNN2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041430/BDB041430.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041430/BDB041430.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041430/BDB041430.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041430/BDB041430.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041430/BDB041430.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
NAD(P)H dehydrogenase [quinone] 1
Q14145
E3 ligase component 		BindingDB:BDBM773677 IC50 20 nM High DOI: 10.7270/Q24J0KXH 1