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WO2022104345, Example S19

E3L025591
Internal ID: BDB025591
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025591/BDB025591.sdf
Basic Properties
Compound ID
E3L025591
Internal ID
BDB025591
Molecular formula
C17H23N5O4
Molecular weight
361.402000
Exact mass
361.175004
XLogP
0.4430
TPSA
113.4900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
MABMJNZVXBIVHF-ZLDLUXBVSA-N
SMILES
CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2ccco2)nn1
Aliases
BDBM552751 (preferred) WO2022104345, Example S19 (source_name) BDBM552751 (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:BDBM552751 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552751 Open - 10.7270/Q2RV0RX8
PubChem CID163302866 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(-c2ccco2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025591/BDB025591.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025591/BDB025591.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025591/BDB025591.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025591/BDB025591.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025591/BDB025591.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552751 IC50 800 nM Moderate DOI: 10.7270/Q2RV0RX8 1