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WO2022104345, Example S18

E3L025590
Internal ID: BDB025590
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025590/BDB025590.sdf
Basic Properties
Compound ID
E3L025590
Internal ID
BDB025590
Molecular formula
C20H28F3N5O3
Molecular weight
443.470000
Exact mass
443.214424
XLogP
1.9156
TPSA
100.3500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 4990.00000000 nM
1 activity record(s) imported
InChIKey
DEHJSKYQHSFASI-VHDGCEQUSA-N
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC1(C(F)(F)F)CC1)n1cc(C2CC2)nn1
Aliases
BDBM552750 (preferred) WO2022104345, Example S18 (source_name) BDBM552750 (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:BDBM552750 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552750 Open - 10.7270/Q2RV0RX8
PubChem CID164607749 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)NC1(C(F)(F)F)CC1)n1cc(C2CC2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025590/BDB025590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025590/BDB025590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025590/BDB025590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025590/BDB025590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025590/BDB025590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552750 IC50 4990 nM Low DOI: 10.7270/Q2RV0RX8 1