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US20230312542, Example 89

E3L031172
Internal ID: BDB031172
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB031172/BDB031172.sdf
Basic Properties
Compound ID
E3L031172
Internal ID
BDB031172
Molecular formula
C25H31N5O3S
Molecular weight
481.622000
Exact mass
481.214761
XLogP
3.6937
TPSA
111.2100
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
Kd unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
BPLKGRAJVBNHOW-KAGYGMCKSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccc(-c3scnc3C)cc2)[nH]1)C(C)(C)C
Aliases
BDBM622014 (preferred) US20230312542, Example 89 (source_name) BDBM622014 (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:BDBM622014 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM622014 Open - 10.7270/Q25H7MF8
PubChem CID156873291 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1c1ncc(-c2ccc(-c3scnc3C)cc2)[nH]1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031172/BDB031172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031172/BDB031172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031172/BDB031172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031172/BDB031172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031172/BDB031172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM622014 Kd 5500 nM Low DOI: 10.7270/Q25H7MF8 1