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BDBM50099147

E3L045717
Internal ID: BDB045717
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB045717/BDB045717.sdf
Basic Properties
Compound ID
E3L045717
Internal ID
BDB045717
Molecular formula
C21H27N3O4
Molecular weight
385.464000
Exact mass
385.200156
XLogP
2.3558
TPSA
95.6700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 22200.00000000 nM
2 activity record(s) imported
InChIKey
AWAYHHGNFTVEIB-SJORKVTESA-N
SMILES
CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1
Aliases
BDBM50099147 (preferred) (4r)-1-(3,3-Dimethylbutanoyl)-4-Hydroxy-N-[4-(1,3-Oxazol-5-Yl)benzyl]-L-Prolinamide (source_name) BDBM50099147 (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:BDBM50099147 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50099147 Open - 10.1021/jm5011258; 10.7270/Q2M049PD PMID: 25166285; 36206538
PubChem CID77232223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cnco2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045717/BDB045717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045717/BDB045717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045717/BDB045717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045717/BDB045717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045717/BDB045717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50099147 Kd 22200 nM Low DOI: 10.7270/Q2M049PD
PMID: 36206538 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50099147 Kd 22200 nM Low DOI: 10.1021/jm5011258
PMID: 25166285 		1