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US20250296939, Example 88

E3L041450
Internal ID: BDB041450
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB041450/BDB041450.sdf
Basic Properties
Compound ID
E3L041450
Internal ID
BDB041450
Molecular formula
C32H33N5O3S
Molecular weight
567.715000
Exact mass
567.230411
XLogP
5.7831
TPSA
104.3700
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 165.00000000 nM
1 activity record(s) imported
InChIKey
DMTWMDVPFAGRAA-ANWICMFUSA-N
SMILES
Cc1c([C@H](CC(=O)O)c2cc(CN3Cc4nc(O)ccc4CC(C4CC4)C3)c3sccc3c2)ccc2c1nnn2C
Aliases
BDBM773697 (preferred) US20250296939, Example 88 (source_name) BDBM773697 (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:BDBM773697 medium
; target=NAD(P)H dehydrogenase [quinone] 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773697 Open - 10.7270/Q24J0KXH
PubChem CID170312422 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c([C@H](CC(=O)O)c2cc(CN3Cc4nc(O)ccc4CC(C4CC4)C3)c3sccc3c2)ccc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041450/BDB041450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041450/BDB041450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041450/BDB041450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041450/BDB041450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041450/BDB041450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
NAD(P)H dehydrogenase [quinone] 1
Q14145
E3 ligase component 		BindingDB:BDBM773697 IC50 165 nM Moderate DOI: 10.7270/Q24J0KXH 1