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2-(N-(9-oxofluorene-4-carbonyl)anilino)acetic acid

E3L062854
Internal ID: BDB062854
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062854/BDB062854.sdf
Basic Properties
Compound ID
E3L062854
Internal ID
BDB062854
Molecular formula
C22H15NO4
Molecular weight
357.365000
Exact mass
357.100108
XLogP
3.6294
TPSA
74.6800
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 449000.00000000 nM
1 activity record(s) imported
InChIKey
FQHYTDQAVPPOKV-UHFFFAOYSA-N
SMILES
O=C(O)CN(C(=O)c1cccc2c1-c1ccccc1C2=O)c1ccccc1
Aliases
BDBM50607327 (preferred) 2-(N-(9-oxofluorene-4-carbonyl)anilino)acetic acid (source_name) BDBM50607327 (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:BDBM50607327 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607327 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID168299706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CN(C(=O)c1cccc2c1-c1ccccc1C2=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062854/BDB062854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062854/BDB062854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062854/BDB062854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062854/BDB062854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062854/BDB062854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607327 Ki 449000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1