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BDBM50614975

E3L063211
Internal ID: BDB063211
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063211/BDB063211.sdf
Basic Properties
Compound ID
E3L063211
Internal ID
BDB063211
Molecular formula
C19H21NO4
Molecular weight
327.380000
Exact mass
327.147058
XLogP
2.6066
TPSA
86.6300
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
24 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
AAXNQDQDUXTSTL-XOKHGSTOSA-N
SMILES
Cc1ccc([C@@H](NC(=O)[C@H](O)c2ccccc2)[C@@H](C)C(=O)O)cc1
Aliases
BDBM50614975 (preferred) (2R,3S)-3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid (source_name) BDBM50614975 (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:BDBM50614975 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614975 Open - 10.7270/Q2BK1HNP PMID: 37197451
PubChem CID171347083 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc([C@@H](NC(=O)[C@H](O)c2ccccc2)[C@@H](C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063211/BDB063211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063211/BDB063211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063211/BDB063211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063211/BDB063211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063211/BDB063211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50614975 IC50 >100000 nM Low DOI: 10.7270/Q2BK1HNP
PMID: 37197451 		1