< Back to small molecule database

BDBM50446136

E3L056547
Internal ID: BDB056547
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB056547/BDB056547.sdf
Basic Properties
Compound ID
E3L056547
Internal ID
BDB056547
Molecular formula
C17H19N3O4
Molecular weight
329.356000
Exact mass
329.137556
XLogP
0.9395
TPSA
95.6700
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 150000.00000000 nM
1 activity record(s) imported
InChIKey
KFYARNZFJDIZMC-CABCVRRESA-N
SMILES
CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1
Aliases
BDBM50446136 (preferred) (2s,4r)-1-Ethanoyl-N-[[4-(1,3-Oxazol-5-Yl)phenyl]methyl]-4-Oxidanyl-Pyrrolidine-2-Carboxamide (source_name) BDBM50446136 (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:BDBM50446136 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446136 Open - 10.1021/ml400296c PMID: 24436777
PubChem CID71819706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056547/BDB056547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056547/BDB056547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056547/BDB056547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056547/BDB056547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056547/BDB056547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50446136 Kd 150000 nM Low DOI: 10.1021/ml400296c
PMID: 24436777 		1