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BDBM50205338

E3L048455
Internal ID: BDB048455
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB048455/BDB048455.sdf
Basic Properties
Compound ID
E3L048455
Internal ID
BDB048455
Molecular formula
C29H30N2O7S2
Molecular weight
582.700000
Exact mass
582.149443
XLogP
5.3703
TPSA
127.8700
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 1500.00000000 nM
2 activity record(s) imported
InChIKey
VUIVGOOWLHGDPZ-UHFFFAOYSA-N
SMILES
CCOc1ccc(S(=O)(=O)Nc2cc(CC(C)=O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1
Aliases
BDBM50205338 (preferred) N,N'-[2-(2-Oxopropyl)naphthalene-1,4-Diyl]bis(4-Ethoxybenzenesulfonamide) (source_name) BDBM50205338 (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:BDBM50205338 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50205338 Open - 10.1021/acs.jmedchem.9b02038; 10.7270/Q2Q244G8 PMID: 32324396; 32193054
PubChem CID119057445 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(S(=O)(=O)Nc2cc(CC(C)=O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048455/BDB048455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048455/BDB048455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048455/BDB048455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048455/BDB048455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048455/BDB048455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50205338 IC50 1500 nM Low DOI: 10.1021/acs.jmedchem.9b02038
PMID: 32324396 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50205338 IC50 6200 nM Low DOI: 10.7270/Q2Q244G8
PMID: 32193054 		1