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BDBM50099054

E3L045706
Internal ID: BDB045706
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB045706/BDB045706.sdf
Basic Properties
Compound ID
E3L045706
Internal ID
BDB045706
Molecular formula
C30H43N5O5S
Molecular weight
585.771000
Exact mass
585.298490
XLogP
2.7782
TPSA
140.7300
HBA / HBD
7 / 4
Rotatable bonds
8
Heavy atoms / rings
41 / 3
Activity summary
Kd unknown 9520.00000000 nM
1 activity record(s) imported
InChIKey
BSMNRBWKVZRMBK-PEISPCAHSA-N
SMILES
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)(C)C
Aliases
BDBM50099054 (preferred) N-Acetyl-3-Methyl-L-Valyl-3-Methyl-L-Valyl-(4r)-4-Hydroxy-N-[4-(4-Methyl-1,3-Thiazol-5-Yl)benzyl]-L-Prolinamide (source_name) BDBM50099054 (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:BDBM50099054 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50099054 Open - 10.1021/jm5011258 PMID: 25166285
PubChem CID77232232 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)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045706/BDB045706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045706/BDB045706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045706/BDB045706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045706/BDB045706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045706/BDB045706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50099054 Kd 9520 nM Low DOI: 10.1021/jm5011258
PMID: 25166285 		1