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BDBM562002

E3L026614
Internal ID: BDB026614
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB026614/BDB026614.sdf
Basic Properties
Compound ID
E3L026614
Internal ID
BDB026614
Molecular formula
C22H19NO7S
Molecular weight
441.461000
Exact mass
441.088223
XLogP
3.2261
TPSA
121.2100
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 11000.00000000 nM
2 activity record(s) imported
InChIKey
ILNONRRNTOXPKM-NTUHNPAUSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(/C=C/C(=O)O)c3ccccc23)cc1
Aliases
BDBM562002 (preferred) (E)-3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]prop-2-enoic acid (source_name) BDBM562002 (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:BDBM562002 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562002 Open - 10.1021/acsmedchemlett.9b00631; 10.7270/Q23J3H63 PMID: 32292559
PubChem CID139570930 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)c2ccc(/C=C/C(=O)O)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026614/BDB026614.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026614/BDB026614.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026614/BDB026614.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026614/BDB026614.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026614/BDB026614.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM562002 IC50 13000 nM Low DOI: 10.1021/acsmedchemlett.9b00631
PMID: 32292559 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM562002 IC50 11000 nM Low DOI: 10.7270/Q23J3H63 1