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BDBM50099145

E3L045715
Internal ID: BDB045715
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB045715/BDB045715.sdf
Basic Properties
Compound ID
E3L045715
Internal ID
BDB045715
Molecular formula
C21H27N3O3S
Molecular weight
401.532000
Exact mass
401.177313
XLogP
2.8243
TPSA
82.5300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 7090.00000000 nM
1 activity record(s) imported
InChIKey
ZFCSIIZHOAAIJZ-SJORKVTESA-N
SMILES
CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1
Aliases
BDBM50099145 (preferred) (4r)-1-(3,3-Dimethylbutanoyl)-4-Hydroxy-N-[4-(1,3-Thiazol-5-Yl)benzyl]-L-Prolinamide (source_name) BDBM50099145 (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:BDBM50099145 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50099145 Open - 10.1021/jm5011258 PMID: 25166285
PubChem CID77232225 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(-c2cncs2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045715/BDB045715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045715/BDB045715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045715/BDB045715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045715/BDB045715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045715/BDB045715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50099145 Kd 7090 nM Low DOI: 10.1021/jm5011258
PMID: 25166285 		1