< Back to small molecule database

BDBM50099060

E3L045711
Internal ID: BDB045711
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB045711/BDB045711.sdf
Basic Properties
Compound ID
E3L045711
Internal ID
BDB045711
Molecular formula
C23H28N4O4S
Molecular weight
456.568000
Exact mass
456.183126
XLogP
1.7074
TPSA
102.8400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
Kd unknown 714.00000000 nM
1 activity record(s) imported
InChIKey
QBDHWCJVODJSSV-AABGKKOBSA-N
SMILES
CC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
Aliases
BDBM50099060 (preferred) (2S,4R)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (source_name) BDBM50099060 (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:BDBM50099060 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50099060 Open - 10.1021/jm5011258 PMID: 25166285
PubChem CID89702121 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC[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/BDB045711/BDB045711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045711/BDB045711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045711/BDB045711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045711/BDB045711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045711/BDB045711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50099060 Kd 714 nM Moderate DOI: 10.1021/jm5011258
PMID: 25166285 		1