< Back to small molecule database

BDBM304888

E3L013550
Internal ID: BDB013550
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013550/BDB013550.sdf
Basic Properties
Compound ID
E3L013550
Internal ID
BDB013550
Molecular formula
C28H36N4O5S
Molecular weight
540.686000
Exact mass
540.240641
XLogP
4.4054
TPSA
114.6200
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
IDANVQJFZXIQGM-FMGHMSBISA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)C(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
Aliases
BDBM304888 (preferred) 3-(3-(((R)-4-ethyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)-4-methylphenyl)-5-(1-ethyl-1H-1,2,3-triazol-4-yl)-2-methylpentanoic acid (source_name) BDBM304888 (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:BDBM304888 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304888 Open - 10.7270/Q25X2C17
PubChem CID118170028 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(Cc2cc(C(CCc3cn(CC)nn3)C(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013550/BDB013550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013550/BDB013550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013550/BDB013550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013550/BDB013550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013550/BDB013550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304888 IC50 55 nM High DOI: 10.7270/Q25X2C17 1