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BDBM561986

E3L026601
Internal ID: BDB026601
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB026601/BDB026601.sdf
Basic Properties
Compound ID
E3L026601
Internal ID
BDB026601
Molecular formula
C25H21N3O10S2
Molecular weight
587.588000
Exact mass
587.066836
XLogP
2.2058
TPSA
202.7100
HBA / HBD
9 / 4
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 530.00000000 nM
1 activity record(s) imported
InChIKey
ZSEXZJWRCNQRNZ-UHFFFAOYSA-N
SMILES
O=C(O)CN(c1cnc(N(CC(=O)O)S(=O)(=O)c2ccc(O)cc2)c2ccccc12)S(=O)(=O)c1ccc(O)cc1
Aliases
BDBM561986 (preferred) 2-[[1-[Carboxymethyl-(4-hydroxyphenyl)sulfonylamino]isoquinolin-4-yl]-(4-hydroxyphenyl)sulfonylamino]acetic acid (source_name) BDBM561986 (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:BDBM561986 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM561986 Open - 10.7270/Q23J3H63
PubChem CID139559903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CN(c1cnc(N(CC(=O)O)S(=O)(=O)c2ccc(O)cc2)c2ccccc12)S(=O)(=O)c1ccc(O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026601/BDB026601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026601/BDB026601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026601/BDB026601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026601/BDB026601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026601/BDB026601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM561986 IC50 530 nM Moderate DOI: 10.7270/Q23J3H63 1