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US20230312542, Example 54

E3L031156
Internal ID: BDB031156
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031156/BDB031156.sdf
Basic Properties
Compound ID
E3L031156
Internal ID
BDB031156
Molecular formula
C29H34N6O5S
Molecular weight
578.695000
Exact mass
578.231139
XLogP
4.1845
TPSA
137.6800
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
Kd < 1000.00000000 nM
1 activity record(s) imported
InChIKey
SLDKKUWJUJYJSN-BOQQILRGSA-N
SMILES
COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2nc(C(=O)N(C)Cc3ccc(-c4scnc4C)cc3)c[nH]2)C(C)C)on1
Aliases
BDBM621998 (preferred) US20230312542, Example 54 (source_name) BDBM621998 (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:BDBM621998 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621998 Open - 10.7270/Q25H7MF8
PubChem CID156873430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2nc(C(=O)N(C)Cc3ccc(-c4scnc4C)cc3)c[nH]2)C(C)C)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031156/BDB031156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031156/BDB031156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031156/BDB031156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031156/BDB031156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031156/BDB031156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM621998 Kd <1000 nM Uncertain DOI: 10.7270/Q25H7MF8 1