< Back to small molecule database

BDBM50611349

E3L063082
Internal ID: BDB063082
Activity data available Local docking-ready structure
Dock with P40337
Structure
/e3_file/ligand_db/generated/BDB063082/BDB063082.sdf
Basic Properties
Compound ID
E3L063082
Internal ID
BDB063082
Molecular formula
C54H68ClN9O11S2
Molecular weight
1118.777000
Exact mass
1117.416824
XLogP
5.3909
TPSA
239.1800
HBA / HBD
17 / 4
Rotatable bonds
5
Heavy atoms / rings
77 / 8
Activity summary
Kd unknown 47.00000000 nM
1 activity record(s) imported
InChIKey
GMEHQGWGMMKWAX-NGMXXZSUSA-N
SMILES
Cc1ncsc1-c1ccc2c(c1)OCCOCCOC[C@@H](NC(=O)C[C@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)COCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC2
Aliases
BDBM50611349 (preferred) BDBM50611349 (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:BDBM50611349 medium
; target=von Hippel-Lindau disease tumor suppressor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50611349 Open - 10.7270/Q2930ZDD PMID: 36202064
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncsc1-c1ccc2c(c1)OCCOCCOC[C@@H](NC(=O)C[C@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)COCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063082/BDB063082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063082/BDB063082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063082/BDB063082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063082/BDB063082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063082/BDB063082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
von Hippel-Lindau disease tumor suppressor
P40337
E3 ligase component 		BindingDB:BDBM50611349 Kd 47 nM High DOI: 10.7270/Q2930ZDD
PMID: 36202064 		1