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BDBM50581590

E3L061396
Internal ID: BDB061396
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB061396/BDB061396.sdf
Basic Properties
Compound ID
E3L061396
Internal ID
BDB061396
Molecular formula
C39H52N4O9S
Molecular weight
752.931000
Exact mass
752.345500
XLogP
3.4532
TPSA
165.6200
HBA / HBD
11 / 3
Rotatable bonds
20
Heavy atoms / rings
53 / 4
Activity summary
Kd unknown 144.00000000 nM
1 activity record(s) imported
InChIKey
XXVSHPGBQNYWRM-FFTPJAJHSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOC(=O)Cc2ccccc2)C(C)(C)C)cc1
Aliases
BDBM50581590 (preferred) BDBM50581590 (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:BDBM50581590 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581590 Open - 10.1021/acs.jmedchem.1c01496 PMID: 34881891
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](NC(=O)CCOCCOCCOCCOC(=O)Cc2ccccc2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061396/BDB061396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061396/BDB061396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061396/BDB061396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061396/BDB061396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061396/BDB061396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50581590 Kd 144 nM Moderate DOI: 10.1021/acs.jmedchem.1c01496
PMID: 34881891 		1