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BDBM50099059

E3L045710
Internal ID: BDB045710
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB045710/BDB045710.sdf
Basic Properties
Compound ID
E3L045710
Internal ID
BDB045710
Molecular formula
C23H28N4O5S
Molecular weight
472.567000
Exact mass
472.178041
XLogP
0.6782
TPSA
123.0700
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
Kd unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
CCBNFSALFGXMHG-ZRNYENFQSA-N
SMILES
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
Aliases
BDBM50099059 (preferred) (4r)-1-Acetyl-4-Hydroxy-L-Prolyl-(4r)-4-Hydroxy-N-[4-(4-Methyl-1,3-Thiazol-5-Yl)benzyl]-L-Prolinamide (source_name) BDBM50099059 (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:BDBM50099059 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50099059 Open - 10.1021/jm5011258 PMID: 25166285
PubChem CID77232229 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)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/BDB045710/BDB045710.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045710/BDB045710.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045710/BDB045710.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045710/BDB045710.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045710/BDB045710.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50099059 Kd 1100 nM Low DOI: 10.1021/jm5011258
PMID: 25166285 		1