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US20230312542, Example 160

E3L031196
Internal ID: BDB031196
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031196/BDB031196.sdf
Basic Properties
Compound ID
E3L031196
Internal ID
BDB031196
Molecular formula
C19H24N6O3
Molecular weight
384.440000
Exact mass
384.190989
XLogP
2.1012
TPSA
113.0700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
Kd unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
PGQWCKHGSZZHSD-CKDQBVIESA-N
SMILES
Cc1cc(-c2cnn(C(C(=O)N3C[C@H](O)C[C@H]3c3ncc[nH]3)C(C)C)c2)on1
Aliases
BDBM622038 (preferred) US20230312542, Example 160 (source_name) BDBM622038 (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:BDBM622038 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM622038 Open - 10.7270/Q25H7MF8
PubChem CID156873278 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnn(C(C(=O)N3C[C@H](O)C[C@H]3c3ncc[nH]3)C(C)C)c2)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031196/BDB031196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031196/BDB031196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031196/BDB031196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031196/BDB031196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031196/BDB031196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM622038 Kd 30000 nM Low DOI: 10.7270/Q25H7MF8 1