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BDBM50446137

E3L056548
Internal ID: BDB056548
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB056548/BDB056548.sdf
Basic Properties
Compound ID
E3L056548
Internal ID
BDB056548
Molecular formula
C18H21N3O3S
Molecular weight
359.451000
Exact mass
359.130363
XLogP
1.7164
TPSA
82.5300
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
Kd unknown 36000.00000000 nM
1 activity record(s) imported
InChIKey
NKCKHEUZJVZXJO-CVEARBPZSA-N
SMILES
CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
Aliases
BDBM50446137 (preferred) (2S,4R)-1-Acetyl-4-hydroxy-N-[[4-(4-methyl-5-thiazolyl)phenyl]methyl]-2-pyrrolidinecarboxamide (source_name) BDBM50446137 (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:BDBM50446137 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446137 Open - 10.1021/ml400296c PMID: 24436777
PubChem CID76332034 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(-c2scnc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056548/BDB056548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056548/BDB056548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056548/BDB056548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056548/BDB056548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056548/BDB056548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50446137 Kd 36000 nM Low DOI: 10.1021/ml400296c
PMID: 24436777 		1