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LIG001468

E3L066898
Internal ID: LIG001468
E3-ligand related Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/LIG001468/LIG001468.sdf
Basic Properties
Compound ID
E3L066898
Internal ID
LIG001468
Molecular formula
C30H38N6O5S
Molecular weight
594.738000
Exact mass
594.262439
XLogP
2.2084
TPSA
164.5200
HBA / HBD
8 / 4
Rotatable bonds
9
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
TXOUIGUFBKWBLO-HXKBJWFLSA-N
SMILES
CNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C)c1ccc(-c2scnc2C)cc1
Aliases
BDBM50615681 (source_id) e3_ligand:26 (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:BDBM50615681 medium
; target=von Hippel-Lindau disease tumor suppressor
P40337 VHL
von Hippel-Lindau disease tumor suppressor		 direct_binder e3_ligand Yes Yes medium e3_ligand:26 high
VHL
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 26 Open -
BindingDB BDBM50615681 Open - 10.7270/Q2B85DF5 PMID: 30629437
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50615681 BDBM50615681 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C)c1ccc(-c2scnc2C)cc1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001468/LIG001468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001468/LIG001468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001468/LIG001468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001468/LIG001468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001468/LIG001468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50615681 IC50 29 nM High DOI: 10.7270/Q2B85DF5
PMID: 30629437 		1