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BDBM50614978

E3L063214
Internal ID: BDB063214
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB063214/BDB063214.sdf
Basic Properties
Compound ID
E3L063214
Internal ID
BDB063214
Molecular formula
C19H19F2NO3
Molecular weight
347.361000
Exact mass
347.133300
XLogP
3.6650
TPSA
66.4000
HBA / HBD
2 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 8900.00000000 nM
1 activity record(s) imported
InChIKey
MKFPGSFXKMBKLP-CJNGLKHVSA-N
SMILES
Cc1ccc([C@@H](NC(=O)C(F)(F)c2ccccc2)[C@@H](C)C(=O)O)cc1
Aliases
BDBM50614978 (preferred) (2R,3S)-3-[(2,2-difluoro-2-phenylacetyl)amino]-2-methyl-3-(4-methylphenyl)propanoic acid (source_name) BDBM50614978 (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:BDBM50614978 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50614978 Open - 10.7270/Q2BK1HNP PMID: 37197451
PubChem CID171358059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc([C@@H](NC(=O)C(F)(F)c2ccccc2)[C@@H](C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063214/BDB063214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063214/BDB063214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063214/BDB063214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063214/BDB063214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063214/BDB063214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50614978 IC50 8900 nM Low DOI: 10.7270/Q2BK1HNP
PMID: 37197451 		1