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Tanshinone I

E3L002953
Internal ID: BDB002953
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB002953/BDB002953.sdf
Basic Properties
Compound ID
E3L002953
Internal ID
BDB002953
Molecular formula
C18H12O3
Molecular weight
276.291000
Exact mass
276.078644
XLogP
4.0956
TPSA
47.2800
HBA / HBD
3 / 0
Rotatable bonds
0
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 8900.00000000 nM
1 activity record(s) imported
InChIKey
AIGAZQPHXLWMOJ-UHFFFAOYSA-N
SMILES
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
Aliases
BDBM51317 (preferred) Tanshinone I (source_name) BDBM51317 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM51317 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM51317 Open - 10.1016/j.bmcl.2014.04.010 PMID: 24767850
PubChem CID114917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002953/BDB002953.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002953/BDB002953.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002953/BDB002953.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002953/BDB002953.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002953/BDB002953.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM51317 IC50 8900 nM Low DOI: 10.1016/j.bmcl.2014.04.010
PMID: 24767850 		1