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BDBM561997

E3L026610
Internal ID: BDB026610
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB026610/BDB026610.sdf
Basic Properties
Compound ID
E3L026610
Internal ID
BDB026610
Molecular formula
C21H21N3O5S
Molecular weight
427.482000
Exact mass
427.120192
XLogP
3.0976
TPSA
108.8300
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
ZWKLKXBBLIBDNL-LJQANCHMSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2cnc(N3CCC[C@@H]3C(=O)O)c3ccccc23)cc1
Aliases
BDBM561997 (preferred) (2R)-1-[4-[(4-methoxyphenyl)sulfonylamino]isoquinolin-1-yl]pyrrolidine-2-carboxylic acid (source_name) BDBM561997 (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:BDBM561997 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM561997 Open - 10.7270/Q23J3H63
PubChem CID139559870 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2cnc(N3CCC[C@@H]3C(=O)O)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026610/BDB026610.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026610/BDB026610.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026610/BDB026610.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026610/BDB026610.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026610/BDB026610.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM561997 IC50 >25000 nM Low DOI: 10.7270/Q23J3H63 1