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BDBM50637331

E3L064673
Internal ID: BDB064673
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB064673/BDB064673.sdf
Basic Properties
Compound ID
E3L064673
Internal ID
BDB064673
Molecular formula
C22H29N3O4
Molecular weight
399.491000
Exact mass
399.215806
XLogP
0.7967
TPSA
98.7400
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 2
Activity summary
IC50 unknown 96.00000000 nM
2 activity record(s) imported
InChIKey
GBTBLCBQDJHJRC-CEXWTWQISA-N
SMILES
C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)cc1
Aliases
BDBM50637331 (preferred) (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(4-ethynylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide (source_name) BDBM50637331 (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:BDBM50637331 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50637331 Open - 10.7270/Q21G0RV2 PMID: 38199162
PubChem CID177375255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(C)=O)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064673/BDB064673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064673/BDB064673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064673/BDB064673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064673/BDB064673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064673/BDB064673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637331 IC50 96 nM High DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50637331 Kd 120 nM Moderate DOI: 10.7270/Q21G0RV2
PMID: 38199162 		1