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WO2022104345, Example S40

E3L025612
Internal ID: BDB025612
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025612/BDB025612.sdf
Basic Properties
Compound ID
E3L025612
Internal ID
BDB025612
Molecular formula
C17H22ClN5O3S
Molecular weight
411.915000
Exact mass
411.113188
XLogP
1.5649
TPSA
100.3500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 570.00000000 nM
1 activity record(s) imported
InChIKey
FYJXHUKFHAJKCG-GMXABZIVSA-N
SMILES
CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2ccc(Cl)s2)nn1
Aliases
BDBM552772 (preferred) WO2022104345, Example S40 (source_name) BDBM552772 (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:BDBM552772 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552772 Open - 10.7270/Q2RV0RX8
PubChem CID163302918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2ccc(Cl)s2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025612/BDB025612.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025612/BDB025612.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025612/BDB025612.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025612/BDB025612.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025612/BDB025612.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552772 IC50 570 nM Moderate DOI: 10.7270/Q2RV0RX8 1