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BDBM50637329

E3L064671
Internal ID: BDB064671
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064671/BDB064671.sdf
Basic Properties
Compound ID
E3L064671
Internal ID
BDB064671
Molecular formula
C25H34N4O4S
Molecular weight
486.638000
Exact mass
486.230077
XLogP
2.8083
TPSA
111.6300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 26000.00000000 nM
1 activity record(s) imported
InChIKey
JAHUHEDUDMTTTF-POHZVDBMSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C
Aliases
BDBM50637329 (preferred) (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (source_name) BDBM50637329 (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:BDBM50637329 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637329 Open - 10.7270/Q21G0RV2 PMID: 38199162
PubChem CID177375253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064671/BDB064671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064671/BDB064671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064671/BDB064671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064671/BDB064671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064671/BDB064671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637329 IC50 26000 nM Low DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1