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US20230312542, Example 76

E3L031166
Internal ID: BDB031166
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031166/BDB031166.sdf
Basic Properties
Compound ID
E3L031166
Internal ID
BDB031166
Molecular formula
C30H34N4O6
Molecular weight
546.624000
Exact mass
546.247835
XLogP
4.8316
TPSA
122.9400
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
DOSLLXITMFBIKE-BITCVIISSA-N
SMILES
COc1cccc(-c2nc([C@@H]3C[C@@H](O)CN3C(=O)C(c3cc(OC)no3)C(C)C)[nH]c2-c2cccc(OC)c2)c1
Aliases
BDBM622008 (preferred) US20230312542, Example 76 (source_name) BDBM622008 (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:BDBM622008 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM622008 Open - 10.7270/Q25H7MF8
PubChem CID156873202 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2nc([C@@H]3C[C@@H](O)CN3C(=O)C(c3cc(OC)no3)C(C)C)[nH]c2-c2cccc(OC)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031166/BDB031166.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031166/BDB031166.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031166/BDB031166.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031166/BDB031166.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031166/BDB031166.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM622008 Kd 5500 nM Low DOI: 10.7270/Q25H7MF8 1