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6-Fluoro-2-methylquinolin-4-ol

E3L062847
Internal ID: BDB062847
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062847/BDB062847.sdf
Basic Properties
Compound ID
E3L062847
Internal ID
BDB062847
Molecular formula
C10H8FNO
Molecular weight
177.178000
Exact mass
177.058992
XLogP
2.3879
TPSA
33.1200
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
Kd unknown 1800000.00000000 nM
2 activity record(s) imported
InChIKey
BKXCHVFCJZJATJ-UHFFFAOYSA-N
SMILES
Cc1cc(O)c2cc(F)ccc2n1
Aliases
BDBM50607320 (preferred) 6-Fluoro-2-methylquinolin-4-ol (source_name) BDBM50607320 (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:BDBM50607320 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607320 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID85184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(O)c2cc(F)ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062847/BDB062847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062847/BDB062847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062847/BDB062847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062847/BDB062847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062847/BDB062847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607320 Kd 1800000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607320 Ki 2600000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1