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BDBM669922

E3L033670
Internal ID: BDB033670
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB033670/BDB033670.sdf
Basic Properties
Compound ID
E3L033670
Internal ID
BDB033670
Molecular formula
C28H31NO6S2
Molecular weight
541.691000
Exact mass
541.159280
XLogP
5.4736
TPSA
100.9800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 0.71000000 nM
1 activity record(s) imported
InChIKey
SXWNSUAILRJZLR-ADSXCVCYSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(c3ccc(C(C)=O)s3)[C@H](C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
Aliases
BDBM669922 (preferred) (2S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid (source_name) BDBM669922 (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:BDBM669922 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM669922 Open - 10.7270/Q2X352RM
PubChem CID171902397 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(Cc2cc(C(c3ccc(C(C)=O)s3)[C@H](C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033670/BDB033670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033670/BDB033670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033670/BDB033670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033670/BDB033670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033670/BDB033670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM669922 IC50 0.71 nM Very high DOI: 10.7270/Q2X352RM 1