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BDBM50369358

E3L054277
Internal ID: BDB054277
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB054277/BDB054277.sdf
Basic Properties
Compound ID
E3L054277
Internal ID
BDB054277
Molecular formula
C26H24N4O10S2
Molecular weight
616.630000
Exact mass
616.093385
XLogP
2.2068
TPSA
193.6000
HBA / HBD
10 / 2
Rotatable bonds
12
Heavy atoms / rings
42 / 4
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XSXFVSYWZDKSFF-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2nnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM50369358 (preferred) 2-[[4-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]phthalazin-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid (source_name) BDBM50369358 (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:BDBM50369358 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50369358 Open - 10.1021/acs.jmedchem.8b01133 PMID: 30122040
PubChem CID145951631 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(CC(=O)O)c2nnc(N(CC(=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/BDB054277/BDB054277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054277/BDB054277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054277/BDB054277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054277/BDB054277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054277/BDB054277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50369358 Kd >10000 nM Low DOI: 10.1021/acs.jmedchem.8b01133
PMID: 30122040 		1