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BDBM669928

E3L033674
Internal ID: BDB033674
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB033674/BDB033674.sdf
Basic Properties
Compound ID
E3L033674
Internal ID
BDB033674
Molecular formula
C28H32N2O6S2
Molecular weight
556.706000
Exact mass
556.170179
XLogP
5.2587
TPSA
113.8700
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 5.17000000 nM
1 activity record(s) imported
InChIKey
HSUSGYADAICRPE-GVNKFJBHSA-N
SMILES
CC[C@H]1CN(Cc2cc(C(c3ccc(C(C)=O)s3)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2cnccc2O1
Aliases
BDBM669928 (preferred) 3-(5-acetylthiophen-2-yl)-3-[3-[[(4S)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (source_name) BDBM669928 (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:BDBM669928 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM669928 Open - 10.7270/Q2X352RM
PubChem CID171902401 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(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2cnccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033674/BDB033674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033674/BDB033674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033674/BDB033674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033674/BDB033674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033674/BDB033674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM669928 IC50 5.17 nM Very high DOI: 10.7270/Q2X352RM 1