< Back to small molecule database

BDBM669910

E3L033658
Internal ID: BDB033658
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB033658/BDB033658.sdf
Basic Properties
Compound ID
E3L033658
Internal ID
BDB033658
Molecular formula
C26H26N2O5S2
Molecular weight
510.637000
Exact mass
510.128314
XLogP
4.8967
TPSA
107.7000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 3.10000000 nM
1 activity record(s) imported
InChIKey
MNXHTSWNZIWRSS-PSDZMVHGSA-N
SMILES
CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc(C#N)s3)ccc2C)S(=O)(=O)c2ccccc2O1
Aliases
BDBM669910 (preferred) Production of 3-(5-carbamoylthiophen-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) BDBM669910 (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:BDBM669910 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM669910 Open - 10.7270/Q2X352RM
PubChem CID155466621 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#N)s3)ccc2C)S(=O)(=O)c2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033658/BDB033658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033658/BDB033658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033658/BDB033658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033658/BDB033658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033658/BDB033658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM669910 IC50 3.1 nM Very high DOI: 10.7270/Q2X352RM 1