< Back to small molecule database

WO2022104345, Example S12

E3L025584
Internal ID: BDB025584
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025584/BDB025584.sdf
Basic Properties
Compound ID
E3L025584
Internal ID
BDB025584
Molecular formula
C19H29N5O4
Molecular weight
391.472000
Exact mass
391.221954
XLogP
1.0213
TPSA
106.4200
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 62800.00000000 nM
1 activity record(s) imported
InChIKey
QJSDUBGCJWDZIX-KBMXLJTQSA-N
SMILES
CNC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1C(=O)[C@H](n1cc(C2CC2)nn1)C(C)(C)C
Aliases
BDBM552744 (preferred) WO2022104345, Example S12 (source_name) BDBM552744 (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:BDBM552744 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552744 Open - 10.7270/Q2RV0RX8
PubChem CID164607748 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](OC(C)=O)CN1C(=O)[C@H](n1cc(C2CC2)nn1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025584/BDB025584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025584/BDB025584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025584/BDB025584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025584/BDB025584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025584/BDB025584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552744 IC50 62800 nM Low DOI: 10.7270/Q2RV0RX8 1