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BDBM50637003

E3L064652
Internal ID: BDB064652
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064652/BDB064652.sdf
Basic Properties
Compound ID
E3L064652
Internal ID
BDB064652
Molecular formula
C29H35N5O4
Molecular weight
517.630000
Exact mass
517.268905
XLogP
2.2302
TPSA
130.5500
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
Kd unknown 18600.00000000 nM
2 activity record(s) imported
InChIKey
PZPFCMAJCOTLEM-XPGKHFPBSA-N
SMILES
Cc1cnn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)c1
Aliases
BDBM50637003 (preferred) (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methylpyrazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (source_name) BDBM50637003 (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:BDBM50637003 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637003 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064652/BDB064652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064652/BDB064652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064652/BDB064652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064652/BDB064652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064652/BDB064652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637003 Kd 25400 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637003 Kd 18600 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1