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BDBM50575924

E3L061216
Internal ID: BDB061216
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061216/BDB061216.sdf
Basic Properties
Compound ID
E3L061216
Internal ID
BDB061216
Molecular formula
C19H17N3O4S
Molecular weight
383.429000
Exact mass
383.093977
XLogP
3.2487
TPSA
101.2900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
Kd unknown 2900.00000000 nM
1 activity record(s) imported
InChIKey
IDKJYWWTGIDTLE-UHFFFAOYSA-N
SMILES
O=C(O)c1cnn(-c2cccc(NS(=O)(=O)c3ccccc3)c2)c1C1CC1
Aliases
BDBM50575924 (preferred) 5-Cyclopropyl-1-[3-(phenylsulfonylamino)phenyl]pyrazole-4-carboxylic acid (source_name) BDBM50575924 (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:BDBM50575924 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50575924 Open - 10.1021/acs.jmedchem.0c02094 PMID: 33818106
PubChem CID155884472 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)c1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061216/BDB061216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061216/BDB061216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061216/BDB061216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061216/BDB061216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061216/BDB061216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50575924 Kd 2900 nM Low DOI: 10.1021/acs.jmedchem.0c02094
PMID: 33818106 		1