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US10730870, Example 22

E3L019351
Internal ID: BDB019351
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB019351/BDB019351.sdf
Basic Properties
Compound ID
E3L019351
Internal ID
BDB019351
Molecular formula
C26H36N4O4S2
Molecular weight
532.732000
Exact mass
532.217798
XLogP
2.9805
TPSA
111.6300
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 6250.00000000 nM
2 activity record(s) imported
InChIKey
VDESLTPJMGJHJZ-FSSWDIPSSA-N
SMILES
CSC[C@H](NC(=O)CCC(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
Aliases
BDBM454859 (preferred) US10730870, Example 22 (source_name) BDBM454859 (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:BDBM454859 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454859 Open - 10.7270/Q2WD43MN
PubChem CID122529007 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC[C@H](NC(=O)CCC(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019351/BDB019351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019351/BDB019351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019351/BDB019351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019351/BDB019351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019351/BDB019351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM454859 IC50 8290 nM Low DOI: 10.7270/Q2WD43MN 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM454859 IC50 6250 nM Low DOI: 10.7270/Q2WD43MN 1