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WO2022104345, Example S5

E3L025576
Internal ID: BDB025576
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025576/BDB025576.sdf
Basic Properties
Compound ID
E3L025576
Internal ID
BDB025576
Molecular formula
C20H31N5O3
Molecular weight
389.500000
Exact mass
389.242690
XLogP
1.3748
TPSA
100.3500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 10500.00000000 nM
1 activity record(s) imported
InChIKey
VCHRIGHFKKNEQU-UMFITKPXSA-N
SMILES
CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(n1cc(C2CC2)nn1)C1(C)CCCCC1
Aliases
BDBM552736 (preferred) WO2022104345, Example S5 (source_name) BDBM552736 (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:BDBM552736 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552736 Open - 10.7270/Q2RV0RX8
PubChem CID163302993 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](O)CN1C(=O)C(n1cc(C2CC2)nn1)C1(C)CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025576/BDB025576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025576/BDB025576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025576/BDB025576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025576/BDB025576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025576/BDB025576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552736 IC50 10500 nM Low DOI: 10.7270/Q2RV0RX8 1