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WO2022103411, Example S30A

E3L025552
Internal ID: BDB025552
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB025552/BDB025552.sdf
Basic Properties
Compound ID
E3L025552
Internal ID
BDB025552
Molecular formula
C29H34N6O3S
Molecular weight
546.697000
Exact mass
546.241310
XLogP
3.2402
TPSA
113.2400
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
LJUZMAPWBQHHSY-OTNCWRBYSA-N
SMILES
C#CC1(c2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)nn2)CC1
Aliases
BDBM552712 (preferred) WO2022103411, Example S30A (source_name) BDBM552712 (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:BDBM552712 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552712 Open - 10.7270/Q2WM1HMJ
PubChem CID164607742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CC1(c2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)nn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025552/BDB025552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025552/BDB025552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025552/BDB025552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025552/BDB025552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025552/BDB025552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM552712 IC50 20 nM High DOI: 10.7270/Q2WM1HMJ 1