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WO2022103411, Example S14

E3L025525
Internal ID: BDB025525
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025525/BDB025525.sdf
Basic Properties
Compound ID
E3L025525
Internal ID
BDB025525
Molecular formula
C33H43N7O6
Molecular weight
633.750000
Exact mass
633.327482
XLogP
1.3596
TPSA
181.7700
HBA / HBD
8 / 4
Rotatable bonds
13
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 80.00000000 nM
2 activity record(s) imported
InChIKey
ZZWDGXXZRUGUSA-HWMCGDIZSA-N
SMILES
CC(=O)NCCOCc1cn([C@H](C(=O)N2C[C@H](O)CC2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)nn1
Aliases
BDBM552685 (preferred) WO2022103411, Example S14 (source_name) BDBM552685 (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:BDBM552685 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552685 Open - 10.7270/Q2WM1HMJ
PubChem CID164607732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCOCc1cn([C@H](C(=O)N2C[C@H](O)CC2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025525/BDB025525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025525/BDB025525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025525/BDB025525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025525/BDB025525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025525/BDB025525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552685 IC50 80 nM High DOI: 10.7270/Q2WM1HMJ 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552685 IC50 20700 nM Low DOI: 10.7270/Q2WM1HMJ 1