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BDBM50614972

E3L063208
Internal ID: BDB063208
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063208/BDB063208.sdf
Basic Properties
Compound ID
E3L063208
Internal ID
BDB063208
Molecular formula
C19H21NO3
Molecular weight
311.381000
Exact mass
311.152144
XLogP
3.1157
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 67000.00000000 nM
1 activity record(s) imported
InChIKey
HPMGKNOLBQXYRM-KDOFPFPSSA-N
SMILES
Cc1ccc([C@@H](NC(=O)Cc2ccccc2)[C@@H](C)C(=O)O)cc1
Aliases
BDBM50614972 (preferred) (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[(2-phenylacetyl)amino]propanoic acid (source_name) BDBM50614972 (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:BDBM50614972 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614972 Open - 10.7270/Q2BK1HNP PMID: 37197451
PubChem CID171350953 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc([C@@H](NC(=O)Cc2ccccc2)[C@@H](C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063208/BDB063208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063208/BDB063208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063208/BDB063208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063208/BDB063208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063208/BDB063208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50614972 IC50 67000 nM Low DOI: 10.7270/Q2BK1HNP
PMID: 37197451 		1