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US20250296939, Example 80

E3L041442
Internal ID: BDB041442
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB041442/BDB041442.sdf
Basic Properties
Compound ID
E3L041442
Internal ID
BDB041442
Molecular formula
C30H32N6O3S
Molecular weight
556.692000
Exact mass
556.225660
XLogP
5.1781
TPSA
117.2600
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
PDFCZUMDQQNSKD-FDDCHVKYSA-N
SMILES
CC[C@H]1Cc2ccc(O)nc2CN(Cc2cc([C@@H](CC(=O)O)c3cnc4c(nnn4C)c3C)cc3ccsc23)C1
Aliases
BDBM773689 (preferred) US20250296939, Example 80 (source_name) BDBM773689 (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:BDBM773689 medium
; target=NAD(P)H dehydrogenase [quinone] 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773689 Open - 10.7270/Q24J0KXH
PubChem CID169261400 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1Cc2ccc(O)nc2CN(Cc2cc([C@@H](CC(=O)O)c3cnc4c(nnn4C)c3C)cc3ccsc23)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041442/BDB041442.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041442/BDB041442.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041442/BDB041442.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041442/BDB041442.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041442/BDB041442.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
NAD(P)H dehydrogenase [quinone] 1
Q14145
E3 ligase component 		BindingDB:BDBM773689 IC50 20 nM High DOI: 10.7270/Q24J0KXH 1