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WO2022103411, Example S35

E3L025559
Internal ID: BDB025559
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025559/BDB025559.sdf
Basic Properties
Compound ID
E3L025559
Internal ID
BDB025559
Molecular formula
C29H34N6O6
Molecular weight
562.627000
Exact mass
562.253983
XLogP
1.3234
TPSA
180.7400
HBA / HBD
7 / 4
Rotatable bonds
10
Heavy atoms / rings
41 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
AGXHVFFIZNQYNV-AGDMDRQQSA-N
SMILES
Cc1c(C(=O)O)nnn1[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)C
Aliases
BDBM552719 (preferred) WO2022103411, Example S35 (source_name) BDBM552719 (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:BDBM552719 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552719 Open - 10.7270/Q2WM1HMJ
PubChem CID163300512 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)O)nnn1[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025559/BDB025559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025559/BDB025559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025559/BDB025559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025559/BDB025559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025559/BDB025559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552719 IC50 >100000 nM Low DOI: 10.7270/Q2WM1HMJ 1