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4-[Benzyl-(9-oxofluorene-4-carbonyl)amino]butanoic acid

E3L062869
Internal ID: BDB062869
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062869/BDB062869.sdf
Basic Properties
Compound ID
E3L062869
Internal ID
BDB062869
Molecular formula
C25H21NO4
Molecular weight
399.446000
Exact mass
399.147058
XLogP
4.4052
TPSA
74.6800
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 988000.00000000 nM
1 activity record(s) imported
InChIKey
GDSDAMIAHJQWNI-UHFFFAOYSA-N
SMILES
O=C(O)CCCN(Cc1ccccc1)C(=O)c1cccc2c1-c1ccccc1C2=O
Aliases
BDBM50607342 (preferred) 4-[Benzyl-(9-oxofluorene-4-carbonyl)amino]butanoic acid (source_name) BDBM50607342 (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:BDBM50607342 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607342 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID168298975 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCN(Cc1ccccc1)C(=O)c1cccc2c1-c1ccccc1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062869/BDB062869.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062869/BDB062869.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062869/BDB062869.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062869/BDB062869.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062869/BDB062869.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607342 Ki 988000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1