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BDBM669906

E3L033654
Internal ID: BDB033654
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB033654/BDB033654.sdf
Basic Properties
Compound ID
E3L033654
Internal ID
BDB033654
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 1.40000000 nM
1 activity record(s) imported
InChIKey
KIUDFMORXVNFKD-WTQRLHSKSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3csc(C(C)=O)c3)ccc2C)S(=O)(=O)c2ccccc2O1
Aliases
BDBM669906 (preferred) Production of 3-(5-acetylthiophen-3-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) BDBM669906 (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:BDBM669906 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM669906 Open - 10.7270/Q2X352RM
PubChem CID155466703 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)c3csc(C(C)=O)c3)ccc2C)S(=O)(=O)c2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033654/BDB033654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033654/BDB033654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033654/BDB033654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033654/BDB033654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033654/BDB033654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM669906 IC50 1.4 nM Very high DOI: 10.7270/Q2X352RM 1