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WO2022103411, Example S21

E3L025545
Internal ID: BDB025545
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025545/BDB025545.sdf
Basic Properties
Compound ID
E3L025545
Internal ID
BDB025545
Molecular formula
C29H38N6O3S
Molecular weight
550.729000
Exact mass
550.272610
XLogP
4.4039
TPSA
113.2400
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
WJBFFPMKJCJAHU-HEIHPFCESA-N
SMILES
CCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)n1cc(C2CC2)nn1
Aliases
BDBM552705 (preferred) WO2022103411, Example S21 (source_name) BDBM552705 (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:BDBM552705 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552705 Open - 10.7270/Q2WM1HMJ
PubChem CID163300697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)n1cc(C2CC2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025545/BDB025545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025545/BDB025545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025545/BDB025545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025545/BDB025545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025545/BDB025545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552705 IC50 <5 nM Very high DOI: 10.7270/Q2WM1HMJ 1