< Back to small molecule database

BDBM669924

E3L033672
Internal ID: BDB033672
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB033672/BDB033672.sdf
Basic Properties
Compound ID
E3L033672
Internal ID
BDB033672
Molecular formula
C27H30N2O6S2
Molecular weight
542.679000
Exact mass
542.154529
XLogP
4.8686
TPSA
113.8700
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 1.01000000 nM
1 activity record(s) imported
InChIKey
SAOVNISQKFFRHT-CLYKLVJSSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(c3ccc(C(C)=O)s3)[C@H](C)C(=O)O)ccc2C)S(=O)(=O)c2cnccc2O1
Aliases
BDBM669924 (preferred) (2S)-3-(5-acetylthiophen-2-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2-methylpropanoic acid (source_name) BDBM669924 (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:BDBM669924 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM669924 Open - 10.7270/Q2X352RM
PubChem CID171902399 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)c2cnccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033672/BDB033672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033672/BDB033672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033672/BDB033672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033672/BDB033672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033672/BDB033672.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM669924 IC50 1.01 nM Very high DOI: 10.7270/Q2X352RM 1