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US20250296939, Example 42

E3L041404
Internal ID: BDB041404
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB041404/BDB041404.sdf
Basic Properties
Compound ID
E3L041404
Internal ID
BDB041404
Molecular formula
C31H32F3N5O5S
Molecular weight
643.688000
Exact mass
643.207625
XLogP
6.2700
TPSA
119.4200
HBA / HBD
10 / 4
Rotatable bonds
8
Heavy atoms / rings
45 / 6
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
XOTNWMDOPZVQHG-IRLDBZIGSA-N
SMILES
CC[C@@H]1CN(Cc2cc([C@H](CC(=O)O)c3cc(OC(F)(F)F)c4c(c3C)NNN4C)cc3ccsc23)Cc2nc(O)ccc2O1
Aliases
BDBM773651 (preferred) US20250296939, Example 42 (source_name) BDBM773651 (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:BDBM773651 medium
; target=NAD(P)H dehydrogenase [quinone] 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773651 Open - 10.7270/Q24J0KXH
PubChem CID177273820 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)c3cc(OC(F)(F)F)c4c(c3C)NNN4C)cc3ccsc23)Cc2nc(O)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041404/BDB041404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041404/BDB041404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041404/BDB041404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041404/BDB041404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041404/BDB041404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
NAD(P)H dehydrogenase [quinone] 1
Q14145
E3 ligase component 		BindingDB:BDBM773651 IC50 <10 nM Very high DOI: 10.7270/Q24J0KXH 1