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BDBM50637001

E3L064650
Internal ID: BDB064650
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064650/BDB064650.sdf
Basic Properties
Compound ID
E3L064650
Internal ID
BDB064650
Molecular formula
C29H35N5O4
Molecular weight
517.630000
Exact mass
517.268905
XLogP
2.0013
TPSA
130.5500
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
Kd unknown 45700.00000000 nM
2 activity record(s) imported
InChIKey
GIEUJCLRRJCAJI-FXSWLTOZSA-N
SMILES
CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)c1cnn(C)c1
Aliases
BDBM50637001 (preferred) (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2R)-3-methyl-2-(1-methylpyrazol-4-yl)butanoyl]pyrrolidine-2-carboxamide (source_name) BDBM50637001 (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:BDBM50637001 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637001 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)c1cnn(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064650/BDB064650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064650/BDB064650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064650/BDB064650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064650/BDB064650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064650/BDB064650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637001 Kd >57500 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637001 Kd 45700 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1