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HaloPROTAC3

E3L055212
Internal ID: BDB055212
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB055212/BDB055212.sdf
Basic Properties
Compound ID
E3L055212
Internal ID
BDB055212
Molecular formula
C41H55ClN4O8S
Molecular weight
799.431000
Exact mass
798.342913
XLogP
5.6049
TPSA
139.7600
HBA / HBD
10 / 2
Rotatable bonds
23
Heavy atoms / rings
55 / 5
Activity summary
IC50 unknown 540.00000000 nM
1 activity record(s) imported
InChIKey
UABTZMQNIWDHGQ-JGNAJVFASA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCCCCCCl)c1
Aliases
BDBM50404384 (preferred) HaloPROTAC3 (source_name) BDBM50404384 (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:BDBM50404384 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50404384 Open - 10.7270/Q2833X64 PMID: 35763424
PubChem CID156597126 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](C(C)C)N2Cc3ccccc3C2=O)c(OCCOCCOCCOCCCCCCCl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055212/BDB055212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055212/BDB055212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055212/BDB055212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055212/BDB055212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055212/BDB055212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50404384 IC50 540 nM Moderate DOI: 10.7270/Q2833X64
PMID: 35763424 		1