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BDBM561989

E3L026604
Internal ID: BDB026604
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB026604/BDB026604.sdf
Basic Properties
Compound ID
E3L026604
Internal ID
BDB026604
Molecular formula
C26H25N3O8S2
Molecular weight
571.633000
Exact mass
571.108307
XLogP
3.7212
TPSA
152.2000
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
WTDFQAGJWVTDFA-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2cnc(N(C(C)C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM561989 (preferred) 2-[(4-Methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]isoquinolin-1-yl]amino]propanoic acid (source_name) BDBM561989 (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:BDBM561989 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM561989 Open - 10.7270/Q23J3H63
PubChem CID139559965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2cnc(N(C(C)C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026604/BDB026604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026604/BDB026604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026604/BDB026604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026604/BDB026604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026604/BDB026604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM561989 IC50 2300 nM Low DOI: 10.7270/Q23J3H63 1