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Ethyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate

E3L001882
Internal ID: BDB001882
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB001882/BDB001882.sdf
Basic Properties
Compound ID
E3L001882
Internal ID
BDB001882
Molecular formula
C11H11NO2S2
Molecular weight
253.348000
Exact mass
253.023121
XLogP
3.2355
TPSA
52.3200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
Kd unknown 1800000.00000000 nM
1 activity record(s) imported
InChIKey
AKFDBWIUWIWHRK-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(-c2cccs2)csc1N
Aliases
BDBM34891 (preferred) Ethyl 2-amino-4-(thiophen-2-yl)thiophene-3-carboxylate (source_name) BDBM34891 (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:BDBM34891 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34891 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID718227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(-c2cccs2)csc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001882/BDB001882.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001882/BDB001882.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001882/BDB001882.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001882/BDB001882.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001882/BDB001882.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM34891 Kd 1800000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1