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US20230312542, Example 79

E3L031168
Internal ID: BDB031168
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031168/BDB031168.sdf
Basic Properties
Compound ID
E3L031168
Internal ID
BDB031168
Molecular formula
C24H27F3N4O4
Molecular weight
492.498000
Exact mass
492.198440
XLogP
4.0900
TPSA
104.4800
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
Kd unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
WXBYWUANSTXDSF-IZKAZRHKSA-N
SMILES
COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc(Cc3ccc(C(F)(F)F)cc3)[nH]2)C(C)C)on1
Aliases
BDBM622010 (preferred) US20230312542, Example 79 (source_name) BDBM622010 (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:BDBM622010 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM622010 Open - 10.7270/Q25H7MF8
PubChem CID156873203 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc(Cc3ccc(C(F)(F)F)cc3)[nH]2)C(C)C)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031168/BDB031168.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031168/BDB031168.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031168/BDB031168.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031168/BDB031168.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031168/BDB031168.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM622010 Kd 5500 nM Low DOI: 10.7270/Q25H7MF8 1