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BDBM50446133

E3L056544
Internal ID: BDB056544
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB056544/BDB056544.sdf
Basic Properties
Compound ID
E3L056544
Internal ID
BDB056544
Molecular formula
C13H14N2OS
Molecular weight
246.335000
Exact mass
246.082684
XLogP
2.7546
TPSA
41.9900
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
Kd unknown 2700000.00000000 nM
1 activity record(s) imported
InChIKey
PLCJTEQSRQOJTH-UHFFFAOYSA-N
SMILES
CC(=O)NCc1ccc(-c2scnc2C)cc1
Aliases
BDBM50446133 (preferred) N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide (source_name) BDBM50446133 (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:BDBM50446133 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50446133 Open - 10.1021/ml400296c PMID: 24436777
PubChem CID76324807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCc1ccc(-c2scnc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056544/BDB056544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056544/BDB056544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056544/BDB056544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056544/BDB056544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056544/BDB056544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50446133 Kd 2700000 nM Low DOI: 10.1021/ml400296c
PMID: 24436777 		1