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US20230312542, Example 63

E3L031159
Internal ID: BDB031159
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031159/BDB031159.sdf
Basic Properties
Compound ID
E3L031159
Internal ID
BDB031159
Molecular formula
C24H30N4O5
Molecular weight
454.527000
Exact mass
454.221620
XLogP
3.0798
TPSA
113.7100
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
Kd unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
APNZDSGNTFAPHU-JHACWVLMSA-N
SMILES
COc1cccc(Cc2cnc([C@@H]3C[C@@H](O)CN3C(=O)C(c3cc(OC)no3)C(C)C)[nH]2)c1
Aliases
BDBM622001 (preferred) US20230312542, Example 63 (source_name) BDBM622001 (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:BDBM622001 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM622001 Open - 10.7270/Q25H7MF8
PubChem CID156873505 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(Cc2cnc([C@@H]3C[C@@H](O)CN3C(=O)C(c3cc(OC)no3)C(C)C)[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031159/BDB031159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031159/BDB031159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031159/BDB031159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031159/BDB031159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031159/BDB031159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM622001 Kd 5500 nM Low DOI: 10.7270/Q25H7MF8 1