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Tanshinone Iib

E3L054938
Internal ID: BDB054938
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB054938/BDB054938.sdf
Basic Properties
Compound ID
E3L054938
Internal ID
BDB054938
Molecular formula
C19H18O4
Molecular weight
310.349000
Exact mass
310.120509
XLogP
3.2203
TPSA
67.5100
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 4800.00000000 nM
1 activity record(s) imported
InChIKey
XDUXBBDRILEIEZ-UHFFFAOYSA-N
SMILES
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)CO
Aliases
BDBM50391429 (preferred) Tanshinone Iib (source_name) BDBM50391429 (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:BDBM50391429 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50391429 Open - 10.1016/j.bmcl.2014.04.010 PMID: 24767850
PubChem CID318797 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054938/BDB054938.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054938/BDB054938.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054938/BDB054938.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054938/BDB054938.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054938/BDB054938.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM50391429 IC50 4800 nM Low DOI: 10.1016/j.bmcl.2014.04.010
PMID: 24767850 		1