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3-(N-(9-oxofluorene-4-carbonyl)anilino)propanoic acid

E3L062860
Internal ID: BDB062860
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062860/BDB062860.sdf
Basic Properties
Compound ID
E3L062860
Internal ID
BDB062860
Molecular formula
C23H17NO4
Molecular weight
371.392000
Exact mass
371.115758
XLogP
4.0195
TPSA
74.6800
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 1450000.00000000 nM
1 activity record(s) imported
InChIKey
RNMQPFDNAXMOFS-UHFFFAOYSA-N
SMILES
O=C(O)CCN(C(=O)c1cccc2c1-c1ccccc1C2=O)c1ccccc1
Aliases
BDBM50607333 (preferred) 3-(N-(9-oxofluorene-4-carbonyl)anilino)propanoic acid (source_name) BDBM50607333 (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:BDBM50607333 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607333 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID168299611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCN(C(=O)c1cccc2c1-c1ccccc1C2=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062860/BDB062860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062860/BDB062860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062860/BDB062860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062860/BDB062860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062860/BDB062860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607333 Ki 1450000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1