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US20250296939, Example 31

E3L041393
Internal ID: BDB041393
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB041393/BDB041393.sdf
Basic Properties
Compound ID
E3L041393
Internal ID
BDB041393
Molecular formula
C31H32ClN5O3S
Molecular weight
590.149000
Exact mass
589.191439
XLogP
6.4365
TPSA
104.3700
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
VKSRVZMRSRGMDZ-MHECFPHRSA-N
SMILES
CC[C@H]1Cc2ccc(O)nc2CN(Cc2cc([C@@H](CC(=O)O)c3cc(Cl)c4c(nnn4C)c3C)cc3ccsc23)C1
Aliases
BDBM773640 (preferred) US20250296939, Example 31 (source_name) BDBM773640 (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:BDBM773640 medium
; target=NAD(P)H dehydrogenase [quinone] 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773640 Open - 10.7270/Q24J0KXH
PubChem CID177273825 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)c3cc(Cl)c4c(nnn4C)c3C)cc3ccsc23)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041393/BDB041393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041393/BDB041393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041393/BDB041393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041393/BDB041393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041393/BDB041393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
NAD(P)H dehydrogenase [quinone] 1
Q14145
E3 ligase component 		BindingDB:BDBM773640 IC50 <10 nM Very high DOI: 10.7270/Q24J0KXH 1