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US20250296939, Example 36

E3L041398
Internal ID: BDB041398
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB041398/BDB041398.sdf
Basic Properties
Compound ID
E3L041398
Internal ID
BDB041398
Molecular formula
C33H35N5O4S
Molecular weight
597.741000
Exact mass
597.240976
XLogP
6.2492
TPSA
113.6000
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
NQNOQHHSFBSVHE-NOZRDPDXSA-N
SMILES
CC[C@@H]1CN(Cc2cc([C@H](CC(=O)O)c3cc(C4CC4)c4c(nnn4C)c3C)cc3ccsc23)Cc2nc(O)ccc2O1
Aliases
BDBM773645 (preferred) US20250296939, Example 36 (source_name) BDBM773645 (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:BDBM773645 medium
; target=NAD(P)H dehydrogenase [quinone] 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773645 Open - 10.7270/Q24J0KXH
PubChem CID169261334 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(C4CC4)c4c(nnn4C)c3C)cc3ccsc23)Cc2nc(O)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041398/BDB041398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041398/BDB041398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041398/BDB041398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041398/BDB041398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041398/BDB041398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
NAD(P)H dehydrogenase [quinone] 1
Q14145
E3 ligase component 		BindingDB:BDBM773645 IC50 20 nM High DOI: 10.7270/Q24J0KXH 1