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BDBM50452743

E3L056834
Internal ID: BDB056834
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB056834/BDB056834.sdf
Basic Properties
Compound ID
E3L056834
Internal ID
BDB056834
Molecular formula
C27H18N2O5S
Molecular weight
482.517000
Exact mass
482.093643
XLogP
4.9083
TPSA
112.9000
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
Kd unknown 158.00000000 nM
2 activity record(s) imported
InChIKey
BOUGCFLCXZGDOC-OLFWJLLRSA-N
SMILES
O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1
Aliases
BDBM50452743 (preferred) 4-[[(4Z)-4-naphthalen-2-ylsulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid (source_name) BDBM50452743 (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:BDBM50452743 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50452743 Open - 10.7270/Q2B85DBT PMID: 32668381
PubChem CID5450091 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056834/BDB056834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056834/BDB056834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056834/BDB056834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056834/BDB056834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056834/BDB056834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50452743 IC50 2700 nM Low DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50452743 Kd 158 nM Moderate DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1