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BDBM50422766

E3L055577
Internal ID: BDB055577
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB055577/BDB055577.sdf
Basic Properties
Compound ID
E3L055577
Internal ID
BDB055577
Molecular formula
C19H20N2O2S
Molecular weight
340.448000
Exact mass
340.124549
XLogP
2.6834
TPSA
41.5700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
OTTVGVKHTFTSTG-UHFFFAOYSA-N
SMILES
COCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S
Aliases
BDBM50422766 (preferred) 3-(3-Methoxypropyl)-5,5-diphenyl-2-sulfanylideneimidazolidin-4-one (source_name) BDBM50422766 (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:BDBM50422766 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50422766 Open - 10.7270/Q2B85DBT PMID: 32668381
PubChem CID11175205 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCN1C(=O)C(c2ccccc2)(c2ccccc2)NC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055577/BDB055577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055577/BDB055577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055577/BDB055577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055577/BDB055577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055577/BDB055577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50422766 Kd 100 nM High DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1