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WO2022103411, Example S33B

E3L025557
Internal ID: BDB025557
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025557/BDB025557.sdf
Basic Properties
Compound ID
E3L025557
Internal ID
BDB025557
Molecular formula
C30H36N6O6
Molecular weight
576.654000
Exact mass
576.269633
XLogP
1.4118
TPSA
169.7400
HBA / HBD
8 / 3
Rotatable bonds
10
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 1620.00000000 nM
1 activity record(s) imported
InChIKey
JNIPXVOIXDHQRS-QJXQVQFTSA-N
SMILES
COC(=O)c1nnn([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)c1C
Aliases
BDBM552717 (preferred) WO2022103411, Example S33B (source_name) BDBM552717 (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:BDBM552717 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552717 Open - 10.7270/Q2WM1HMJ
PubChem CID163300531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1nnn([C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025557/BDB025557.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025557/BDB025557.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025557/BDB025557.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025557/BDB025557.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025557/BDB025557.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552717 IC50 1620 nM Low DOI: 10.7270/Q2WM1HMJ 1