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BDBM50601789

E3L062437
Internal ID: BDB062437
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062437/BDB062437.sdf
Basic Properties
Compound ID
E3L062437
Internal ID
BDB062437
Molecular formula
C10H6F3N3O2
Molecular weight
257.171000
Exact mass
257.041211
XLogP
1.9843
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
ZQXVRORVHVWEMM-UHFFFAOYSA-N
SMILES
O=C(O)c1cnn(-c2ccccn2)c1C(F)(F)F
Aliases
BDBM50601789 (preferred) 1-(2-Pyridinyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid (source_name) BDBM50601789 (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:BDBM50601789 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601789 Open - 10.7270/Q2JS9VJF PMID: 34705450
PubChem CID16787723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cnn(-c2ccccn2)c1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062437/BDB062437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062437/BDB062437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062437/BDB062437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062437/BDB062437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062437/BDB062437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50601789 IC50 >1000000 nM Low DOI: 10.7270/Q2JS9VJF
PMID: 34705450 		1