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BDBM50614977

E3L063213
Internal ID: BDB063213
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063213/BDB063213.sdf
Basic Properties
Compound ID
E3L063213
Internal ID
BDB063213
Molecular formula
C20H23NO4
Molecular weight
341.407000
Exact mass
341.162708
XLogP
3.2607
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 83000.00000000 nM
1 activity record(s) imported
InChIKey
XDEXLSDAYGHJOP-FHLIZLRMSA-N
SMILES
CO[C@@H](C(=O)N[C@H](c1ccc(C)cc1)[C@@H](C)C(=O)O)c1ccccc1
Aliases
BDBM50614977 (preferred) (2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid (source_name) BDBM50614977 (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:BDBM50614977 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614977 Open - 10.7270/Q2BK1HNP PMID: 37197451
PubChem CID171356923 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H](C(=O)N[C@H](c1ccc(C)cc1)[C@@H](C)C(=O)O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063213/BDB063213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063213/BDB063213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063213/BDB063213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063213/BDB063213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063213/BDB063213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50614977 IC50 83000 nM Low DOI: 10.7270/Q2BK1HNP
PMID: 37197451 		1