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US20230312542, Example 97

E3L031177
Internal ID: BDB031177
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031177/BDB031177.sdf
Basic Properties
Compound ID
E3L031177
Internal ID
BDB031177
Molecular formula
C24H29N5O5
Molecular weight
467.526000
Exact mass
467.216869
XLogP
2.5070
TPSA
133.5800
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
Kd unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
FBKXEIZVSGILFD-JUAJCIKASA-N
SMILES
CNC(=O)c1ccc(-c2cnc([C@@H]3C[C@@H](O)CN3C(=O)C(c3cc(OC)no3)C(C)C)[nH]2)cc1
Aliases
BDBM622019 (preferred) US20230312542, Example 97 (source_name) BDBM622019 (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:BDBM622019 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM622019 Open - 10.7270/Q25H7MF8
PubChem CID156873410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(-c2cnc([C@@H]3C[C@@H](O)CN3C(=O)C(c3cc(OC)no3)C(C)C)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031177/BDB031177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031177/BDB031177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031177/BDB031177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031177/BDB031177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031177/BDB031177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM622019 Kd 5500 nM Low DOI: 10.7270/Q25H7MF8 1