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WO2022103411, Example S45

E3L025570
Internal ID: BDB025570
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025570/BDB025570.sdf
Basic Properties
Compound ID
E3L025570
Internal ID
BDB025570
Molecular formula
C31H40N6O3S
Molecular weight
576.767000
Exact mass
576.288260
XLogP
4.7203
TPSA
113.2400
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
IAVGSVXQQSNQFO-PVRUFOIFSA-N
SMILES
Cc1ncsc1-c1ccc2c(c1)CCCC[C@H]2NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C
Aliases
BDBM552730 (preferred) WO2022103411, Example S45 (source_name) BDBM552730 (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:BDBM552730 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552730 Open - 10.7270/Q2WM1HMJ
PubChem CID163300602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc2c(c1)CCCC[C@H]2NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025570/BDB025570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025570/BDB025570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025570/BDB025570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025570/BDB025570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025570/BDB025570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552730 IC50 200 nM Moderate DOI: 10.7270/Q2WM1HMJ 1