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BDBM50559446

E3L060579
Internal ID: BDB060579
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB060579/BDB060579.sdf
Basic Properties
Compound ID
E3L060579
Internal ID
BDB060579
Molecular formula
C50H58F3N9O10S
Molecular weight
1034.128000
Exact mass
1033.397945
XLogP
4.7124
TPSA
236.6300
HBA / HBD
15 / 4
Rotatable bonds
20
Heavy atoms / rings
73 / 7
Activity summary
IC50 unknown 307.00000000 nM
2 activity record(s) imported
InChIKey
GHTMDZMLIMLRHJ-TZEXNLEWSA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCNC(=O)COc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
Aliases
BDBM50559446 (preferred) BDBM50559446 (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:BDBM50559446 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50559446 Open - 10.1021/acsmedchemlett.0c00556 PMID: 33488971
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)COCCOCCNC(=O)COc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060579/BDB060579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060579/BDB060579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060579/BDB060579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060579/BDB060579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060579/BDB060579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50559446 IC50 307 nM Moderate DOI: 10.1021/acsmedchemlett.0c00556
PMID: 33488971 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50559446 IC50 4310 nM Low DOI: 10.1021/acsmedchemlett.0c00556
PMID: 33488971 		1