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BDBM50636990

E3L064639
Internal ID: BDB064639
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064639/BDB064639.sdf
Basic Properties
Compound ID
E3L064639
Internal ID
BDB064639
Molecular formula
C25H26N4O4S
Molecular weight
478.574000
Exact mass
478.167476
XLogP
1.5272
TPSA
125.6200
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
Kd > 51800.00000000 nM
2 activity record(s) imported
InChIKey
SCVIZISJDUERKY-FCEUIQTBSA-N
SMILES
NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1cncs1
Aliases
BDBM50636990 (preferred) (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[2-(1,3-thiazol-5-yl)acetyl]pyrrolidine-2-carboxamide (source_name) BDBM50636990 (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:BDBM50636990 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636990 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1cncs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064639/BDB064639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064639/BDB064639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064639/BDB064639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064639/BDB064639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064639/BDB064639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636990 Kd >51800 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636990 Kd >57500 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1