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BDBM50614981

E3L063217
Internal ID: BDB063217
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063217/BDB063217.sdf
Basic Properties
Compound ID
E3L063217
Internal ID
BDB063217
Molecular formula
C23H26FNO3
Molecular weight
383.463000
Exact mass
383.189672
XLogP
4.4626
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 89.00000000 nM
2 activity record(s) imported
InChIKey
MQNFGUOKPYSZBX-NQERJWCQSA-N
SMILES
Cc1ccc([C@@H](NC(=O)[C@@H](F)c2ccc3c(c2)CCCC3)[C@@H](C)C(=O)O)cc1
Aliases
BDBM50614981 (preferred) (2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid (source_name) BDBM50614981 (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:BDBM50614981 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614981 Open - 10.7270/Q2BK1HNP; 10.7270/Q27H1Q6Q PMID: 37197451; 38408347
PubChem CID168301053 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](F)c2ccc3c(c2)CCCC3)[C@@H](C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063217/BDB063217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063217/BDB063217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063217/BDB063217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063217/BDB063217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063217/BDB063217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50614981 IC50 89 nM High DOI: 10.7270/Q2BK1HNP
PMID: 37197451 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50614981 Kd 130 nM Moderate DOI: 10.7270/Q27H1Q6Q
PMID: 38408347 		1