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WO2022103411, Example S40

E3L025565
Internal ID: BDB025565
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025565/BDB025565.sdf
Basic Properties
Compound ID
E3L025565
Internal ID
BDB025565
Molecular formula
C28H33F3N6O3S
Molecular weight
590.672000
Exact mass
590.228695
XLogP
4.5562
TPSA
113.2400
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
RUFFBTSQMOUGGE-NZRJUOQRSA-N
SMILES
Cc1ncsc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)C(F)(F)F)cc1
Aliases
BDBM552725 (preferred) WO2022103411, Example S40 (source_name) BDBM552725 (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:BDBM552725 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552725 Open - 10.7270/Q2WM1HMJ
PubChem CID163300728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025565/BDB025565.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025565/BDB025565.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025565/BDB025565.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025565/BDB025565.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025565/BDB025565.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552725 IC50 80 nM High DOI: 10.7270/Q2WM1HMJ 1