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WO2022103411, Example S43

E3L025568
Internal ID: BDB025568
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025568/BDB025568.sdf
Basic Properties
Compound ID
E3L025568
Internal ID
BDB025568
Molecular formula
C29H34FN5O3
Molecular weight
519.621000
Exact mass
519.264568
XLogP
3.8270
TPSA
100.3500
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
OJJGAZIJCYHMEE-QGUKFAFCSA-N
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccccc2F)cc1)n1cc(C2CC2)nn1
Aliases
BDBM552728 (preferred) WO2022103411, Example S43 (source_name) BDBM552728 (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:BDBM552728 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552728 Open - 10.7270/Q2WM1HMJ
PubChem CID163300703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccccc2F)cc1)n1cc(C2CC2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025568/BDB025568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025568/BDB025568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025568/BDB025568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025568/BDB025568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025568/BDB025568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552728 IC50 30 nM High DOI: 10.7270/Q2WM1HMJ 1