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BDBM50636923

E3L064572
Internal ID: BDB064572
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064572/BDB064572.sdf
Basic Properties
Compound ID
E3L064572
Internal ID
BDB064572
Molecular formula
C25H33N5O5S
Molecular weight
515.636000
Exact mass
515.220240
XLogP
1.2737
TPSA
154.7200
HBA / HBD
7 / 4
Rotatable bonds
7
Heavy atoms / rings
36 / 3
Activity summary
Kd unknown 2150.00000000 nM
2 activity record(s) imported
InChIKey
SJXIJJJBKYJBIP-XODKDNOYSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccc(-c2scnc2C)cc1)C(C)(C)C
Aliases
BDBM50636923 (preferred) (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide (source_name) BDBM50636923 (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:BDBM50636923 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636923 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177374993 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(N)=O)c1ccc(-c2scnc2C)cc1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064572/BDB064572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064572/BDB064572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064572/BDB064572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064572/BDB064572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064572/BDB064572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636923 Kd 2150 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636923 Kd 14000 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1