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WO2022103411, Example S9

E3L025534
Internal ID: BDB025534
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025534/BDB025534.sdf
Basic Properties
Compound ID
E3L025534
Internal ID
BDB025534
Molecular formula
C28H34N6O4
Molecular weight
518.618000
Exact mass
518.264154
XLogP
1.7069
TPSA
143.4400
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
Kd unknown 170.00000000 nM
3 activity record(s) imported
InChIKey
SFONCPIWPDSZRH-JLLPCOHGSA-N
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1ccnn1
Aliases
BDBM552694 (preferred) WO2022103411, Example S9 (source_name) BDBM552694 (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:BDBM552694 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552694 Open - 10.7270/Q2WM1HMJ; 10.7270/Q23B64QB PMID: 38809766
PubChem CID164607739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1ccnn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025534/BDB025534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025534/BDB025534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025534/BDB025534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025534/BDB025534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025534/BDB025534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552694 IC50 450 nM Moderate DOI: 10.7270/Q2WM1HMJ 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552694 Kd 260 nM Moderate DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552694 Kd 170 nM Moderate DOI: 10.7270/Q23B64QB
PMID: 38809766 		1