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US20230312542, Example 24

E3L031144
Internal ID: BDB031144
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031144/BDB031144.sdf
Basic Properties
Compound ID
E3L031144
Internal ID
BDB031144
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
LOAOTIITMIIILS-JRGCBEDISA-N
SMILES
COc1cccc(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)c1
Aliases
BDBM621986 (preferred) US20230312542, Example 24 (source_name) BDBM621986 (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:BDBM621986 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621986 Open - 10.7270/Q25H7MF8
PubChem CID156873386 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(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)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031144/BDB031144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031144/BDB031144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031144/BDB031144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031144/BDB031144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031144/BDB031144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM621986 Kd 5500 nM Low DOI: 10.7270/Q25H7MF8 1