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2-(3-methyl-1,2-oxazol-5-yl)-N-propan-2-ylacetamide

E3L056543
Internal ID: BDB056543
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB056543/BDB056543.sdf
Basic Properties
Compound ID
E3L056543
Internal ID
BDB056543
Molecular formula
C9H14N2O2
Molecular weight
182.223000
Exact mass
182.105528
XLogP
1.0501
TPSA
55.1300
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
13 / 1
Activity summary
Kd unknown 4300000.00000000 nM
1 activity record(s) imported
InChIKey
OPNVDFDZFZWBPB-UHFFFAOYSA-N
SMILES
Cc1cc(CC(=O)NC(C)C)on1
Aliases
BDBM50446132 (preferred) 2-(3-methyl-1,2-oxazol-5-yl)-N-propan-2-ylacetamide (source_name) BDBM50446132 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50446132 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446132 Open - 10.1021/ml400296c PMID: 24436777
PubChem CID76313912 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CC(=O)NC(C)C)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056543/BDB056543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056543/BDB056543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056543/BDB056543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056543/BDB056543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056543/BDB056543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50446132 Kd 4300000 nM Low DOI: 10.1021/ml400296c
PMID: 24436777 		1