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WO2022104345, Example S1

E3L025572
Internal ID: BDB025572
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025572/BDB025572.sdf
Basic Properties
Compound ID
E3L025572
Internal ID
BDB025572
Molecular formula
C16H25N5O3
Molecular weight
335.408000
Exact mass
335.195740
XLogP
0.1898
TPSA
114.3400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 1170.00000000 nM
2 activity record(s) imported
InChIKey
CGXDADSNPGGRLO-KGYLQXTDSA-N
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(N)=O)n1cc(C2CC2)nn1
Aliases
BDBM552732 (preferred) WO2022104345, Example S1 (source_name) BDBM552732 (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:BDBM552732 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552732 Open - 10.7270/Q2RV0RX8
PubChem CID163303100 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(N)=O)n1cc(C2CC2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025572/BDB025572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025572/BDB025572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025572/BDB025572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025572/BDB025572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025572/BDB025572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552732 IC50 1170 nM Low DOI: 10.7270/Q2RV0RX8 1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552732 IC50 2000 nM Low DOI: 10.7270/Q2RV0RX8 1