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Vialinin A

E3L056150
Internal ID: BDB056150
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB056150/BDB056150.sdf
Basic Properties
Compound ID
E3L056150
Internal ID
BDB056150
Molecular formula
C34H26O8
Molecular weight
562.574000
Exact mass
562.162768
XLogP
6.1392
TPSA
133.5200
HBA / HBD
8 / 4
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 22300.00000000 nM
1 activity record(s) imported
InChIKey
NOJUKCRPSUMHQQ-UHFFFAOYSA-N
SMILES
O=C(Cc1ccccc1)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
Aliases
BDBM50437693 (preferred) Vialinin A (source_name) BDBM50437693 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09936 UCHL1
Ubiquitin carboxyl-terminal hydrolase isozyme L1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50437693 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50437693 Open - 10.1016/j.bmcl.2013.05.093 PMID: 23791076
PubChem CID11563133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccccc1)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056150/BDB056150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056150/BDB056150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056150/BDB056150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056150/BDB056150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056150/BDB056150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50437693 IC50 22300 nM Low DOI: 10.1016/j.bmcl.2013.05.093
PMID: 23791076 		1