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BDBM50636940

E3L064589
Internal ID: BDB064589
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064589/BDB064589.sdf
Basic Properties
Compound ID
E3L064589
Internal ID
BDB064589
Molecular formula
C29H37FN4O6
Molecular weight
556.635000
Exact mass
556.269713
XLogP
1.5265
TPSA
151.0600
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
40 / 3
Activity summary
Kd unknown 21200.00000000 nM
2 activity record(s) imported
InChIKey
DNEDIVLXCODAAR-BQXRJHOYSA-N
SMILES
COc1ccc(-c2ccc(C[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(C)=O)C(C)(C)C)C(N)=O)cc2)cc1F
Aliases
BDBM50636940 (preferred) (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-fluoro-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (source_name) BDBM50636940 (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:BDBM50636940 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636940 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ccc(C[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(C)=O)C(C)(C)C)C(N)=O)cc2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064589/BDB064589.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064589/BDB064589.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064589/BDB064589.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064589/BDB064589.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064589/BDB064589.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636940 Kd 21200 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636940 Kd >57500 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1