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2,6-Dichloro-5-fluoronicotinic acid

E3L062852
Internal ID: BDB062852
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062852/BDB062852.sdf
Basic Properties
Compound ID
E3L062852
Internal ID
BDB062852
Molecular formula
C6H2Cl2FNO2
Molecular weight
209.991000
Exact mass
208.944662
XLogP
2.2257
TPSA
50.1900
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
12 / 1
Activity summary
Ki unknown 2500000.00000000 nM
1 activity record(s) imported
InChIKey
LTDGKGCHRNNCAC-UHFFFAOYSA-N
SMILES
O=C(O)c1cc(F)c(Cl)nc1Cl
Aliases
BDBM50607325 (preferred) 2,6-Dichloro-5-fluoronicotinic acid (source_name) BDBM50607325 (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:BDBM50607325 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607325 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID2733659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc(F)c(Cl)nc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062852/BDB062852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062852/BDB062852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062852/BDB062852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062852/BDB062852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062852/BDB062852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607325 Ki 2500000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1