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BDBM50637005

E3L064654
Internal ID: BDB064654
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064654/BDB064654.sdf
Basic Properties
Compound ID
E3L064654
Internal ID
BDB064654
Molecular formula
C30H34N4O4
Molecular weight
514.626000
Exact mass
514.258006
XLogP
2.6628
TPSA
125.6200
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
Kd unknown 24700.00000000 nM
2 activity record(s) imported
InChIKey
SCVKIMULLXMHCT-JVYGEBFASA-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)c1cccnc1
Aliases
BDBM50637005 (preferred) (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxy-1-[(2R)-3-methyl-2-pyridin-3-ylbutanoyl]pyrrolidine-2-carboxamide (source_name) BDBM50637005 (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:BDBM50637005 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637005 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375074 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)c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064654/BDB064654.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064654/BDB064654.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064654/BDB064654.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064654/BDB064654.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064654/BDB064654.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637005 Kd 32100 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637005 Kd 24700 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1