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BDBM50614973

E3L063209
Internal ID: BDB063209
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063209/BDB063209.sdf
Basic Properties
Compound ID
E3L063209
Internal ID
BDB063209
Molecular formula
C19H19NO4
Molecular weight
325.364000
Exact mass
325.131408
XLogP
2.7559
TPSA
83.4700
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
AXJXBBPYXCTVHP-CJNGLKHVSA-N
SMILES
Cc1ccc([C@@H](NC(=O)C(=O)c2ccccc2)[C@@H](C)C(=O)O)cc1
Aliases
BDBM50614973 (preferred) (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[(2-oxo-2-phenylacetyl)amino]propanoic acid (source_name) BDBM50614973 (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:BDBM50614973 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614973 Open - 10.7270/Q2BK1HNP PMID: 37197451
PubChem CID171354698 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc([C@@H](NC(=O)C(=O)c2ccccc2)[C@@H](C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063209/BDB063209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063209/BDB063209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063209/BDB063209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063209/BDB063209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063209/BDB063209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50614973 IC50 >100000 nM Low DOI: 10.7270/Q2BK1HNP
PMID: 37197451 		1