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2-Hydroxy-1,2-di(thiophen-2-yl)ethan-1-one

E3L047351
Internal ID: BDB047351
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB047351/BDB047351.sdf
Basic Properties
Compound ID
E3L047351
Internal ID
BDB047351
Molecular formula
C10H8O2S2
Molecular weight
224.306000
Exact mass
223.996571
XLogP
2.7259
TPSA
37.3000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
14 / 2
Activity summary
Kd unknown 1600000.00000000 nM
1 activity record(s) imported
InChIKey
OGWZIOZTPNLTCR-UHFFFAOYSA-N
SMILES
O=C(c1cccs1)C(O)c1cccs1
Aliases
BDBM50171920 (preferred) 2-Hydroxy-1,2-di(thiophen-2-yl)ethan-1-one (source_name) BDBM50171920 (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:BDBM50171920 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171920 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID2734800 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccs1)C(O)c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047351/BDB047351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047351/BDB047351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047351/BDB047351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047351/BDB047351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047351/BDB047351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50171920 Kd 1600000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1