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BDBM669896

E3L033644
Internal ID: BDB033644
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB033644/BDB033644.sdf
Basic Properties
Compound ID
E3L033644
Internal ID
BDB033644
Molecular formula
C27H29NO6S2
Molecular weight
527.664000
Exact mass
527.143630
XLogP
5.2276
TPSA
100.9800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 0.23000000 nM
1 activity record(s) imported
InChIKey
UOMIMIAQTGWDOH-ZMFCMNQTSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc(C(C)=O)s3)ccc2C)S(=O)(=O)c2ccccc2O1
Aliases
BDBM669896 (preferred) Production of 3-(5-acetylthiophen-2-yl)-3-(3-{[(R)-4-ethyl-1,1-dioxide-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl]methyl}-4-methylphenyl)propanoic acid (source_name) BDBM669896 (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:BDBM669896 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM669896 Open - 10.7270/Q2X352RM
PubChem CID155466615 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)c3ccc(C(C)=O)s3)ccc2C)S(=O)(=O)c2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033644/BDB033644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033644/BDB033644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033644/BDB033644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033644/BDB033644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033644/BDB033644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM669896 IC50 0.23 nM Very high DOI: 10.7270/Q2X352RM 1