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US20250296939, Example 51

E3L041413
Internal ID: BDB041413
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB041413/BDB041413.sdf
Basic Properties
Compound ID
E3L041413
Internal ID
BDB041413
Molecular formula
C33H36N6O4S
Molecular weight
612.756000
Exact mass
612.251875
XLogP
5.4913
TPSA
115.4900
HBA / HBD
10 / 1
Rotatable bonds
7
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
OUVBNPYMDSXBEN-XCZPVHLTSA-N
SMILES
COC(=O)C(C)(C)[C@@H](c1cc(CN2Cc3nc(O)ccc3O[C@H](C3CC3)C2)c2sccc2c1)c1cnc2c(nnn2C)c1C
Aliases
BDBM773660 (preferred) US20250296939, Example 51 (source_name) BDBM773660 (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:BDBM773660 medium
; target=NAD(P)H dehydrogenase [quinone] 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773660 Open - 10.7270/Q24J0KXH
PubChem CID169261399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(C)(C)[C@@H](c1cc(CN2Cc3nc(O)ccc3O[C@H](C3CC3)C2)c2sccc2c1)c1cnc2c(nnn2C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041413/BDB041413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041413/BDB041413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041413/BDB041413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041413/BDB041413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041413/BDB041413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
NAD(P)H dehydrogenase [quinone] 1
Q14145
E3 ligase component 		BindingDB:BDBM773660 IC50 20 nM High DOI: 10.7270/Q24J0KXH 1