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US20230312542, Example 75

E3L031165
Internal ID: BDB031165
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031165/BDB031165.sdf
Basic Properties
Compound ID
E3L031165
Internal ID
BDB031165
Molecular formula
C25H31N5O6
Molecular weight
497.552000
Exact mass
497.227434
XLogP
2.5156
TPSA
142.8100
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
Kd unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
YUEYWAGYLYIOPW-MNQXGVLQSA-N
SMILES
CNC(=O)c1nc([C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OC)no2)C(C)C)[nH]c1-c1ccc(OC)cc1
Aliases
BDBM622007 (preferred) US20230312542, Example 75 (source_name) BDBM622007 (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:BDBM622007 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM622007 Open - 10.7270/Q25H7MF8
PubChem CID156873506 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1nc([C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OC)no2)C(C)C)[nH]c1-c1ccc(OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031165/BDB031165.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031165/BDB031165.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031165/BDB031165.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031165/BDB031165.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031165/BDB031165.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM622007 Kd 5500 nM Low DOI: 10.7270/Q25H7MF8 1