< Back to small molecule database

US20230312542, Example 25

E3L031145
Internal ID: BDB031145
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031145/BDB031145.sdf
Basic Properties
Compound ID
E3L031145
Internal ID
BDB031145
Molecular formula
C25H35N5O5
Molecular weight
485.585000
Exact mass
485.263819
XLogP
1.8756
TPSA
127.8600
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 3
Activity summary
Kd unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
WSBNCONWUJVKAS-JRGCBEDISA-N
SMILES
COc1ccc(CN(C)C(=O)c2c[nH]c([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(C)=O)C(C)(C)C)n2)cc1
Aliases
BDBM621987 (preferred) US20230312542, Example 25 (source_name) BDBM621987 (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:BDBM621987 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621987 Open - 10.7270/Q25H7MF8
PubChem CID156873307 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN(C)C(=O)c2c[nH]c([C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(C)=O)C(C)(C)C)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031145/BDB031145.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031145/BDB031145.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031145/BDB031145.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031145/BDB031145.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031145/BDB031145.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM621987 Kd 5500 nM Low DOI: 10.7270/Q25H7MF8 1