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BDBM50636995

E3L064644
Internal ID: BDB064644
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064644/BDB064644.sdf
Basic Properties
Compound ID
E3L064644
Internal ID
BDB064644
Molecular formula
C27H33N7O4
Molecular weight
519.606000
Exact mass
519.259403
XLogP
0.8122
TPSA
156.3300
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
Kd unknown 48600.00000000 nM
2 activity record(s) imported
InChIKey
JJYGTGGTFLOUQT-VSKRKVRLSA-N
SMILES
CC(C)(C)n1nnc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)n1
Aliases
BDBM50636995 (preferred) (2S,4R)-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-1-[2-(2-tert-butyltetrazol-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxamide (source_name) BDBM50636995 (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:BDBM50636995 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636995 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)n1nnc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064644/BDB064644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064644/BDB064644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064644/BDB064644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064644/BDB064644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064644/BDB064644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636995 Kd 48600 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636995 Kd >57500 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1