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WO2022104345, Example S28

E3L025600
Internal ID: BDB025600
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025600/BDB025600.sdf
Basic Properties
Compound ID
E3L025600
Internal ID
BDB025600
Molecular formula
C17H23N5O3S
Molecular weight
377.470000
Exact mass
377.152161
XLogP
0.9115
TPSA
100.3500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 590.00000000 nM
1 activity record(s) imported
InChIKey
ROTZZAIHQFKRQG-ZLDLUXBVSA-N
SMILES
CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2cccs2)nn1
Aliases
BDBM552760 (preferred) WO2022104345, Example S28 (source_name) BDBM552760 (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:BDBM552760 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552760 Open - 10.7270/Q2RV0RX8
PubChem CID164607751 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)[C@H](C(C)C)n1cc(-c2cccs2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025600/BDB025600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025600/BDB025600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025600/BDB025600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025600/BDB025600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025600/BDB025600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552760 IC50 590 nM Moderate DOI: 10.7270/Q2RV0RX8 1