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1-(3-Fluorophenyl)triazole

E3L061222
Internal ID: BDB061222
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061222/BDB061222.sdf
Basic Properties
Compound ID
E3L061222
Internal ID
BDB061222
Molecular formula
C8H6FN3
Molecular weight
163.155000
Exact mass
163.054575
XLogP
1.4064
TPSA
30.7100
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
12 / 2
Activity summary
Kd unknown 1500000.00000000 nM
1 activity record(s) imported
InChIKey
ITZSHUOGKVOROD-UHFFFAOYSA-N
SMILES
Fc1cccc(-n2ccnn2)c1
Aliases
BDBM50575976 (preferred) 1-(3-Fluorophenyl)triazole (source_name) BDBM50575976 (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:BDBM50575976 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575976 Open - 10.1021/acs.jmedchem.0c02094 PMID: 33818106
PubChem CID13106110 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1cccc(-n2ccnn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061222/BDB061222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061222/BDB061222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061222/BDB061222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061222/BDB061222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061222/BDB061222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50575976 Kd 1500000 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1