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BDBM669898

E3L033646
Internal ID: BDB033646
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB033646/BDB033646.sdf
Basic Properties
Compound ID
E3L033646
Internal ID
BDB033646
Molecular formula
C28H31NO6S2
Molecular weight
541.691000
Exact mass
541.159280
XLogP
5.5360
TPSA
100.9800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 0.36000000 nM
1 activity record(s) imported
InChIKey
XZNQBOQGKVXDGA-WTQRLHSKSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3cc(C)c(C(C)=O)s3)ccc2C)S(=O)(=O)c2ccccc2O1
Aliases
BDBM669898 (preferred) 3-(5-acetyl-4-methylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (source_name) BDBM669898 (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:BDBM669898 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM669898 Open - 10.7270/Q2X352RM
PubChem CID155466510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3cc(C)c(C(C)=O)s3)ccc2C)S(=O)(=O)c2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033646/BDB033646.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033646/BDB033646.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033646/BDB033646.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033646/BDB033646.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033646/BDB033646.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM669898 IC50 0.36 nM Very high DOI: 10.7270/Q2X352RM 1