< Back to small molecule database

BDBM50636939

E3L064588
Internal ID: BDB064588
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064588/BDB064588.sdf
Basic Properties
Compound ID
E3L064588
Internal ID
BDB064588
Molecular formula
C28H34ClFN4O5
Molecular weight
561.054000
Exact mass
560.220176
XLogP
2.1713
TPSA
141.8300
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
39 / 3
Activity summary
Kd unknown 3500.00000000 nM
2 activity record(s) imported
InChIKey
GUKNUEUZZWTGKC-OUJCMCIWSA-N
SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(N)=O)C(C)(C)C
Aliases
BDBM50636939 (preferred) (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(2R)-1-amino-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (source_name) BDBM50636939 (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:BDBM50636939 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50636939 Open - 10.7270/Q23B64QB PMID: 38809766
PubChem CID177375008 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(-c2ccc(F)c(Cl)c2)cc1)C(N)=O)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064588/BDB064588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064588/BDB064588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064588/BDB064588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064588/BDB064588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064588/BDB064588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636939 Kd 11000 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50636939 Kd 3500 nM Low DOI: 10.7270/Q23B64QB
PMID: 38809766 		1