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US20250296939, Example 58

E3L041421
Internal ID: BDB041421
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB041421/BDB041421.sdf
Basic Properties
Compound ID
E3L041421
Internal ID
BDB041421
Molecular formula
C31H31N5O4S
Molecular weight
569.687000
Exact mass
569.209675
XLogP
5.5143
TPSA
113.6000
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 7
Activity summary
IC50 > 300.00000000 nM
1 activity record(s) imported
InChIKey
KSXFFXVOQPYRRD-FKSKYRLFSA-N
SMILES
Cc1c(C(CC(=O)O)c2cc(CN3Cc4nc(O)ccc4OC4(CC4)[C@H]3C)c3sccc3c2)ccc2c1nnn2C
Aliases
BDBM773668 (preferred) US20250296939, Example 58 (source_name) BDBM773668 (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:BDBM773668 medium
; target=NAD(P)H dehydrogenase [quinone] 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773668 Open - 10.7270/Q24J0KXH
PubChem CID176183286 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(CC(=O)O)c2cc(CN3Cc4nc(O)ccc4OC4(CC4)[C@H]3C)c3sccc3c2)ccc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041421/BDB041421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041421/BDB041421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041421/BDB041421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041421/BDB041421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041421/BDB041421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
NAD(P)H dehydrogenase [quinone] 1
Q14145
E3 ligase component 		BindingDB:BDBM773668 IC50 >300 nM Uncertain DOI: 10.7270/Q24J0KXH 1