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US20230312542, Example 40

E3L031150
Internal ID: BDB031150
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031150/BDB031150.sdf
Basic Properties
Compound ID
E3L031150
Internal ID
BDB031150
Molecular formula
C30H33F3N6O5S
Molecular weight
646.692000
Exact mass
646.218524
XLogP
5.1170
TPSA
137.6800
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
45 / 5
Activity summary
Kd unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
YTSQNILJOGYCRL-BOQQILRGSA-N
SMILES
COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2nc(C(=O)N(Cc3ccc(-c4scnc4C)cc3)CC(F)(F)F)c[nH]2)C(C)C)on1
Aliases
BDBM621992 (preferred) US20230312542, Example 40 (source_name) BDBM621992 (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:BDBM621992 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621992 Open - 10.7270/Q25H7MF8
PubChem CID156873314 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(Cc3ccc(-c4scnc4C)cc3)CC(F)(F)F)c[nH]2)C(C)C)on1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031150/BDB031150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031150/BDB031150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031150/BDB031150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031150/BDB031150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031150/BDB031150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM621992 Kd 5500 nM Low DOI: 10.7270/Q25H7MF8 1