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BDBM50614974

E3L063210
Internal ID: BDB063210
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063210/BDB063210.sdf
Basic Properties
Compound ID
E3L063210
Internal ID
BDB063210
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 unknown 96000.00000000 nM
1 activity record(s) imported
InChIKey
AAXNQDQDUXTSTL-COXVUDFISA-N
SMILES
Cc1ccc([C@@H](NC(=O)[C@@H](O)c2ccccc2)[C@@H](C)C(=O)O)cc1
Aliases
BDBM50614974 (preferred) (2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid (source_name) BDBM50614974 (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:BDBM50614974 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614974 Open - 10.7270/Q2BK1HNP PMID: 37197451
PubChem CID171356060 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/BDB063210/BDB063210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063210/BDB063210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063210/BDB063210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063210/BDB063210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063210/BDB063210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50614974 IC50 96000 nM Low DOI: 10.7270/Q2BK1HNP
PMID: 37197451 		1