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BDBM50581598

E3L061404
Internal ID: BDB061404
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB061404/BDB061404.sdf
Basic Properties
Compound ID
E3L061404
Internal ID
BDB061404
Molecular formula
C49H59ClN8O9S2
Molecular weight
1003.645000
Exact mass
1002.353495
XLogP
6.0237
TPSA
208.6900
HBA / HBD
15 / 3
Rotatable bonds
20
Heavy atoms / rings
69 / 7
Activity summary
Kd unknown 246.00000000 nM
1 activity record(s) imported
InChIKey
HZTRWCKQNKXISW-PYNGZGNASA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
Aliases
BDBM50581598 (preferred) BDBM50581598 (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:BDBM50581598 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50581598 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)COCCOCCOCCOC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061404/BDB061404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061404/BDB061404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061404/BDB061404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061404/BDB061404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061404/BDB061404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50581598 Kd 246 nM Moderate DOI: 10.1021/acs.jmedchem.1c01496
PMID: 34881891 		1