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US10730870, Example 75

E3L019399
Internal ID: BDB019399
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB019399/BDB019399.sdf
Basic Properties
Compound ID
E3L019399
Internal ID
BDB019399
Molecular formula
C30H42N4O4S
Molecular weight
554.757000
Exact mass
554.292677
XLogP
3.6598
TPSA
102.8400
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 9290.00000000 nM
2 activity record(s) imported
InChIKey
IXWBFYWCDSFJSN-SDHSZQHLSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)C2CCN(C)CC2)C(C)(C)C)cc1
Aliases
BDBM454908 (preferred) US10730870, Example 75 (source_name) BDBM454908 (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:BDBM454908 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454908 Open - 10.7270/Q2WD43MN
PubChem CID122551086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)C2CCN(C)CC2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019399/BDB019399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019399/BDB019399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019399/BDB019399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019399/BDB019399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019399/BDB019399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM454908 IC50 9290 nM Low DOI: 10.7270/Q2WD43MN 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM454908 IC50 13700 nM Low DOI: 10.7270/Q2WD43MN 1