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BDBM50120422

E3L046077
Internal ID: BDB046077
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB046077/BDB046077.sdf
Basic Properties
Compound ID
E3L046077
Internal ID
BDB046077
Molecular formula
C26H24N2O8S2
Molecular weight
556.618000
Exact mass
556.097408
XLogP
3.9377
TPSA
139.3100
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 61.00000000 nM
3 activity record(s) imported
InChIKey
NVQFDGYHTTZFJR-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM50120422 (preferred) N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine (source_name) BDBM50120422 (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:BDBM50120422 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120422 Open - 10.1016/j.ejmech.2015.08.049; 10.7270/Q2T157QM PMID: 26363505; 35549469
PubChem CID77461035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2ccc(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/BDB046077/BDB046077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046077/BDB046077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046077/BDB046077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046077/BDB046077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046077/BDB046077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50120422 IC50 61 nM High DOI: 10.7270/Q2T157QM
PMID: 35549469 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50120422 IC50 110 nM Moderate DOI: 10.1016/j.ejmech.2015.08.049
PMID: 26363505 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50120422 Kd 110 nM Moderate DOI: 10.7270/Q2T157QM
PMID: 35549469 		1