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BDBM50242207

E3L049524
Internal ID: BDB049524
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB049524/BDB049524.sdf
Basic Properties
Compound ID
E3L049524
Internal ID
BDB049524
Molecular formula
C19H18O12
Molecular weight
438.341000
Exact mass
438.079826
XLogP
-1.0527
TPSA
210.5100
HBA / HBD
12 / 8
Rotatable bonds
3
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 8900.00000000 nM
1 activity record(s) imported
InChIKey
TXKFRRCKZWJXBW-GPRNFGOXSA-N
SMILES
O=c1c2cc(O)c(O)cc2oc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
Aliases
BDBM50242207 (preferred) 1,3,6,7-tetrahydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one (source_name) BDBM50242207 (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:BDBM50242207 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242207 Open - 10.1021/acschembio.7b00543 PMID: 28836754
PubChem CID5319258 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2cc(O)c(O)cc2oc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049524/BDB049524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049524/BDB049524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049524/BDB049524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049524/BDB049524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049524/BDB049524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50242207 IC50 8900 nM Low DOI: 10.1021/acschembio.7b00543
PMID: 28836754 		1