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BDBM50636974

E3L064623
Internal ID: BDB064623
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064623/BDB064623.sdf
Basic Properties
Compound ID
E3L064623
Internal ID
BDB064623
Molecular formula
C29H39N5O5
Molecular weight
537.661000
Exact mass
537.295119
XLogP
0.7077
TPSA
167.8500
HBA / HBD
6 / 5
Rotatable bonds
11
Heavy atoms / rings
39 / 3
Activity summary
Kd unknown 9600.00000000 nM
2 activity record(s) imported
InChIKey
CHFXESBIWPGJAJ-ZKGSSEMHSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)(C)CCN
Aliases
BDBM50636974 (preferred) (2S,4R)-1-[(2S)-2-acetamido-5-amino-3,3-dimethylpentanoyl]-N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (source_name) BDBM50636974 (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:BDBM50636974 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636974 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375043 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C(C)(C)CCN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064623/BDB064623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064623/BDB064623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064623/BDB064623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064623/BDB064623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064623/BDB064623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636974 Kd 9600 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636974 Kd >57500 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1