< Back to small molecule database

WO2022104345, Example S32

E3L025604
Internal ID: BDB025604
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025604/BDB025604.sdf
Basic Properties
Compound ID
E3L025604
Internal ID
BDB025604
Molecular formula
C16H22N6O4
Molecular weight
362.390000
Exact mass
362.170253
XLogP
-0.1620
TPSA
126.3800
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 3200.00000000 nM
1 activity record(s) imported
InChIKey
UPBAGMWPAUBIKA-OSMZGAPFSA-N
SMILES
CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2cnco2)nn1
Aliases
BDBM552764 (preferred) WO2022104345, Example S32 (source_name) BDBM552764 (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:BDBM552764 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552764 Open - 10.7270/Q2RV0RX8
PubChem CID163303030 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(-c2cnco2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025604/BDB025604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025604/BDB025604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025604/BDB025604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025604/BDB025604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025604/BDB025604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552764 IC50 3200 nM Low DOI: 10.7270/Q2RV0RX8 1