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4-Ethynyl-5-methylsulfanylthiophene-2-carboxylic acid

E3L062850
Internal ID: BDB062850
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062850/BDB062850.sdf
Basic Properties
Compound ID
E3L062850
Internal ID
BDB062850
Molecular formula
C8H6O2S2
Molecular weight
198.268000
Exact mass
197.980921
XLogP
2.1495
TPSA
37.3000
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
12 / 1
Activity summary
Kd unknown 480000.00000000 nM
2 activity record(s) imported
InChIKey
DTXCUCIQNPLERA-UHFFFAOYSA-N
SMILES
C#Cc1cc(C(=O)O)sc1SC
Aliases
BDBM50607323 (preferred) 4-Ethynyl-5-methylsulfanylthiophene-2-carboxylic acid (source_name) BDBM50607323 (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:BDBM50607323 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607323 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID168298214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1cc(C(=O)O)sc1SC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062850/BDB062850.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062850/BDB062850.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062850/BDB062850.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062850/BDB062850.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062850/BDB062850.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607323 Kd 480000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607323 Ki 2300000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1