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BDBM50130557

E3L046269
Internal ID: BDB046269
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB046269/BDB046269.sdf
Basic Properties
Compound ID
E3L046269
Internal ID
BDB046269
Molecular formula
C28H28N2O8S2
Molecular weight
584.672000
Exact mass
584.128708
XLogP
4.4162
TPSA
128.3100
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 85.00000000 nM
3 activity record(s) imported
InChIKey
DDNHMWFOTGZHOR-UHFFFAOYSA-N
SMILES
CCOC(=O)CN(c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
Aliases
BDBM50130557 (preferred) Ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetate (source_name) BDBM50130557 (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:BDBM50130557 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50130557 Open - 10.1016/j.ejmech.2015.08.049; 10.7270/Q2T157QM PMID: 26363505; 35549469
PubChem CID122194810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CN(c1ccc(NS(=O)(=O)c2ccc(OC)cc2)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046269/BDB046269.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046269/BDB046269.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046269/BDB046269.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046269/BDB046269.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046269/BDB046269.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50130557 IC50 400 nM Moderate DOI: 10.1016/j.ejmech.2015.08.049
PMID: 26363505 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50130557 IC50 85 nM High DOI: 10.7270/Q2T157QM
PMID: 35549469 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50130557 Kd 400 nM Moderate DOI: 10.7270/Q2T157QM
PMID: 35549469 		1