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WO2022103411, Example S31

E3L025554
Internal ID: BDB025554
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025554/BDB025554.sdf
Basic Properties
Compound ID
E3L025554
Internal ID
BDB025554
Molecular formula
C28H34N6O4
Molecular weight
518.618000
Exact mass
518.264154
XLogP
1.6252
TPSA
143.4400
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
Kd unknown 160.00000000 nM
3 activity record(s) imported
InChIKey
BJTNDMJUEGKMQJ-NGSHPTGOSA-N
SMILES
Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)nn1
Aliases
BDBM552714 (preferred) WO2022103411, Example S31 (source_name) BDBM552714 (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:BDBM552714 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552714 Open - 10.7270/Q2WM1HMJ; 10.7270/Q23B64QB PMID: 38809766
PubChem CID164607744 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025554/BDB025554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025554/BDB025554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025554/BDB025554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025554/BDB025554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025554/BDB025554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552714 IC50 460 nM Moderate DOI: 10.7270/Q2WM1HMJ 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552714 Kd 160 nM Moderate DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552714 Kd 260 nM Moderate DOI: 10.7270/Q23B64QB
PMID: 38809766 		1