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5-(4-Ethynylphenyl)-1,3-oxazole

E3L062903
Internal ID: BDB062903
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB062903/BDB062903.sdf
Basic Properties
Compound ID
E3L062903
Internal ID
BDB062903
Molecular formula
C11H7NO
Molecular weight
169.183000
Exact mass
169.052764
XLogP
2.3229
TPSA
26.0300
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
13 / 2
Activity summary
Kd unknown 1100000.00000000 nM
1 activity record(s) imported
InChIKey
CYRYZDZQFDRTHD-UHFFFAOYSA-N
SMILES
C#Cc1ccc(-c2cnco2)cc1
Aliases
BDBM50607376 (preferred) 5-(4-Ethynylphenyl)-1,3-oxazole (source_name) BDBM50607376 (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:BDBM50607376 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50607376 Open - 10.7270/Q2NV9PCR PMID: 36263945
PubChem CID18525707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1ccc(-c2cnco2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062903/BDB062903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062903/BDB062903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062903/BDB062903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062903/BDB062903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062903/BDB062903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50607376 Kd 1100000 nM Low DOI: 10.7270/Q2NV9PCR
PMID: 36263945 		1