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US20250296939, Example 67

E3L041429
Internal ID: BDB041429
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB041429/BDB041429.sdf
Basic Properties
Compound ID
E3L041429
Internal ID
BDB041429
Molecular formula
C29H33N7O3S
Molecular weight
559.696000
Exact mass
559.236559
XLogP
4.6430
TPSA
128.8700
HBA / HBD
10 / 4
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
DHQJVULCSAEFDA-NHCUHLMSSA-N
SMILES
CC[C@@H]1CN(Cc2cc([C@@H](CC(=O)O)c3cnc4c(c3C)NNN4C)cc3ccsc23)Cc2nc(N)ccc2O1
Aliases
BDBM773676 (preferred) US20250296939, Example 67 (source_name) BDBM773676 (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:BDBM773676 medium
; target=NAD(P)H dehydrogenase [quinone] 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773676 Open - 10.7270/Q24J0KXH
PubChem CID177273837 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)c3cnc4c(c3C)NNN4C)cc3ccsc23)Cc2nc(N)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041429/BDB041429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041429/BDB041429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041429/BDB041429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041429/BDB041429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041429/BDB041429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
NAD(P)H dehydrogenase [quinone] 1
Q14145
E3 ligase component 		BindingDB:BDBM773676 IC50 20 nM High DOI: 10.7270/Q24J0KXH 1