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2-(5-Chloro-1-benzothiophen-3-yl)acetic acid

E3L001958
Internal ID: BDB001958
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB001958/BDB001958.sdf
Basic Properties
Compound ID
E3L001958
Internal ID
BDB001958
Molecular formula
C10H7ClO2S
Molecular weight
226.684000
Exact mass
225.985528
XLogP
3.1818
TPSA
37.3000
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
14 / 2
Activity summary
Kd unknown 840000.00000000 nM
2 activity record(s) imported
InChIKey
QQKKTOPRRGBBCT-UHFFFAOYSA-N
SMILES
O=C(O)Cc1csc2ccc(Cl)cc12
Aliases
BDBM36500 (preferred) 2-(5-Chloro-1-benzothiophen-3-yl)acetic acid (source_name) BDBM36500 (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:BDBM36500 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM36500 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID205058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)Cc1csc2ccc(Cl)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001958/BDB001958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001958/BDB001958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001958/BDB001958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001958/BDB001958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001958/BDB001958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM36500 Kd 840000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM36500 Ki 3400000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1