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WO2022103411, Example S1

E3L025523
Internal ID: BDB025523
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025523/BDB025523.sdf
Basic Properties
Compound ID
E3L025523
Internal ID
BDB025523
Molecular formula
C30H36N6O4
Molecular weight
544.656000
Exact mass
544.279804
XLogP
2.1942
TPSA
143.4400
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
ONVKLPZAABEJOY-ZVAIXIBVSA-N
SMILES
CC(C)[C@@H](C(=O)N1C[C@H](O)CC1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
Aliases
BDBM552683 (preferred) WO2022103411, Example S1 (source_name) BDBM552683 (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:BDBM552683 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552683 Open - 10.7270/Q2WM1HMJ
PubChem CID164607730 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](C(=O)N1C[C@H](O)CC1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025523/BDB025523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025523/BDB025523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025523/BDB025523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025523/BDB025523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025523/BDB025523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552683 IC50 220 nM Moderate DOI: 10.7270/Q2WM1HMJ 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552683 IC50 110 nM Moderate DOI: 10.7270/Q2WM1HMJ 1