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BDBM50446135

E3L056546
Internal ID: BDB056546
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB056546/BDB056546.sdf
Basic Properties
Compound ID
E3L056546
Internal ID
BDB056546
Molecular formula
C12H17N3O4
Molecular weight
267.285000
Exact mass
267.121906
XLogP
-0.7667
TPSA
95.6700
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
Kd unknown 240000.00000000 nM
1 activity record(s) imported
InChIKey
RKIBNEDMQYMQFM-SCZZXKLOSA-N
SMILES
CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1cc(C)no1
Aliases
BDBM50446135 (preferred) (2s,4r)-N-Methyl-1-[2-(3-Methyl-1,2-Oxazol-5-Yl)ethanoyl]-4-Oxidanyl-Pyrrolidine-2-Carboxamide (source_name) BDBM50446135 (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:BDBM50446135 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446135 Open - 10.1021/ml400296c PMID: 24436777
PubChem CID57381962 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1cc(C)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056546/BDB056546.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056546/BDB056546.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056546/BDB056546.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056546/BDB056546.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056546/BDB056546.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50446135 Kd 240000 nM Low DOI: 10.1021/ml400296c
PMID: 24436777 		1