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BDBM50561318

E3L060592
Internal ID: BDB060592
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB060592/BDB060592.sdf
Basic Properties
Compound ID
E3L060592
Internal ID
BDB060592
Molecular formula
C30H35N3O5S
Molecular weight
549.693000
Exact mass
549.229742
XLogP
3.8971
TPSA
108.8300
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 4
Activity summary
Kd unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
QGYKSZSGBAAAIX-ONBPZOJHSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](OC(=O)Cc2ccccc2)C(C)(C)C)cc1
Aliases
BDBM50561318 (preferred) [(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 2-phenylacetate (source_name) BDBM50561318 (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:BDBM50561318 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50561318 Open - 10.1021/acsmedchemlett.0c00265 PMID: 32939229
PubChem CID162664558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](OC(=O)Cc2ccccc2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060592/BDB060592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060592/BDB060592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060592/BDB060592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060592/BDB060592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060592/BDB060592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50561318 Kd 800 nM Moderate DOI: 10.1021/acsmedchemlett.0c00265
PMID: 32939229 		1