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BDBM50099063

E3L045713
Internal ID: BDB045713
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB045713/BDB045713.sdf
Basic Properties
Compound ID
E3L045713
Internal ID
BDB045713
Molecular formula
C22H29N3O3S
Molecular weight
415.559000
Exact mass
415.192963
XLogP
3.1327
TPSA
82.5300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
Kd unknown 6530.00000000 nM
1 activity record(s) imported
InChIKey
QBAUKFDDQIMOAJ-AEFFLSMTSA-N
SMILES
Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1-c1cncs1
Aliases
BDBM50099063 (preferred) (4r)-1-(3,3-Dimethylbutanoyl)-4-Hydroxy-N-[3-Methyl-4-(1,3-Thiazol-5-Yl)benzyl]-L-Prolinamide (source_name) BDBM50099063 (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:BDBM50099063 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50099063 Open - 10.1021/jm5011258 PMID: 25166285
PubChem CID77232227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)ccc1-c1cncs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045713/BDB045713.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045713/BDB045713.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045713/BDB045713.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045713/BDB045713.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045713/BDB045713.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50099063 Kd 6530 nM Low DOI: 10.1021/jm5011258
PMID: 25166285 		1