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BDBM50650698

E3L065285
Internal ID: BDB065285
Activity data available Local docking-ready structure
Dock with P40337 Dock with Q15369
Structure
/e3_file/ligand_db/generated/BDB065285/BDB065285.sdf
Basic Properties
Compound ID
E3L065285
Internal ID
BDB065285
Molecular formula
C40H58FN7O10S3
Molecular weight
912.142000
Exact mass
911.339132
XLogP
2.4262
TPSA
223.4600
HBA / HBD
13 / 5
Rotatable bonds
23
Heavy atoms / rings
61 / 5
Activity summary
IC50 unknown 35000.00000000 nM
2 activity record(s) imported
InChIKey
NDEPBNKCDRPYSO-YGVHHCOISA-N
SMILES
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](S(=O)(=O)F)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(C)(C)C)cc1
Aliases
BDBM50650698 (preferred) BDBM50650698 (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:BDBM50650698 medium
; target=von Hippel-Lindau disease tumor suppressor
Q15369 ELOC;TCEB1
Elongin-C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50650698 medium
; target=Elongin-C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50650698 Open - 10.7270/Q25B077N PMID: 38478885
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](S(=O)(=O)F)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]32)C(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065285/BDB065285.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065285/BDB065285.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065285/BDB065285.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065285/BDB065285.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065285/BDB065285.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Elongin-C
Q15369
E3 ligase component 		BindingDB:BDBM50650698 IC50 35000 nM Low DOI: 10.7270/Q25B077N
PMID: 38478885 		1
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50650698 IC50 35000 nM Low DOI: 10.7270/Q25B077N
PMID: 38478885 		1