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BDBM50601791

E3L062439
Internal ID: BDB062439
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062439/BDB062439.sdf
Basic Properties
Compound ID
E3L062439
Internal ID
BDB062439
Molecular formula
C17H12F3N3O4S
Molecular weight
411.361000
Exact mass
411.050062
XLogP
3.3901
TPSA
101.2900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 4600.00000000 nM
1 activity record(s) imported
InChIKey
PMPHWMBWIBMSMD-UHFFFAOYSA-N
SMILES
O=C(O)c1cnn(-c2cccc(NS(=O)(=O)c3ccccc3)c2)c1C(F)(F)F
Aliases
BDBM50601791 (preferred) 1-[3-(Benzenesulfonamido)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (source_name) BDBM50601791 (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:BDBM50601791 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601791 Open - 10.7270/Q2JS9VJF PMID: 34705450
PubChem CID168285999 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cnn(-c2cccc(NS(=O)(=O)c3ccccc3)c2)c1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062439/BDB062439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062439/BDB062439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062439/BDB062439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062439/BDB062439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062439/BDB062439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50601791 IC50 4600 nM Low DOI: 10.7270/Q2JS9VJF
PMID: 34705450 		1