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BDBM50568482

E3L060761
Internal ID: BDB060761
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060761/BDB060761.sdf
Basic Properties
Compound ID
E3L060761
Internal ID
BDB060761
Molecular formula
C28H26N10O6S2
Molecular weight
662.714000
Exact mass
662.147821
XLogP
2.6742
TPSA
202.1400
HBA / HBD
12 / 2
Rotatable bonds
12
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 14.00000000 nM
3 activity record(s) imported
InChIKey
QUJAHTSGLDPGHW-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)N(Cc2nnn[nH]2)c2ccc(N(Cc3nnn[nH]3)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Aliases
BDBM50568482 (preferred) 4-methoxy-N-[4-[(4-methoxyphenyl)sulfonyl-(2H-tetrazol-5-ylmethyl)amino]naphthalen-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide (source_name) BDBM50568482 (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:BDBM50568482 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50568482 Open - 10.7270/Q2B85DBT PMID: 32668381
PubChem CID154653345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(Cc2nnn[nH]2)c2ccc(N(Cc3nnn[nH]3)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060761/BDB060761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060761/BDB060761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060761/BDB060761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060761/BDB060761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060761/BDB060761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50568482 IC50 16 nM High DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50568482 IC50 14 nM High DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50568482 Kd 40 nM High DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1