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BDBM50601787

E3L062435
Internal ID: BDB062435
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062435/BDB062435.sdf
Basic Properties
Compound ID
E3L062435
Internal ID
BDB062435
Molecular formula
C19H16F3N3O3
Molecular weight
391.349000
Exact mass
391.114376
XLogP
4.4385
TPSA
77.2400
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 8500.00000000 nM
1 activity record(s) imported
InChIKey
FINLYLBWMQZNIN-UHFFFAOYSA-N
SMILES
CC(C)Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
Aliases
BDBM50601787 (preferred) 1-[6-(3-Propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (source_name) BDBM50601787 (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:BDBM50601787 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601787 Open - 10.7270/Q2JS9VJF PMID: 34705450
PubChem CID126754445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062435/BDB062435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062435/BDB062435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062435/BDB062435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062435/BDB062435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062435/BDB062435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50601787 IC50 8500 nM Low DOI: 10.7270/Q2JS9VJF
PMID: 34705450 		1