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Tanshindiol B

E3L043943
Internal ID: BDB043943
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB043943/BDB043943.sdf
Basic Properties
Compound ID
E3L043943
Internal ID
BDB043943
Molecular formula
C18H16O5
Molecular weight
312.321000
Exact mass
312.099774
XLogP
2.1486
TPSA
87.7400
HBA / HBD
5 / 2
Rotatable bonds
0
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 520.00000000 nM
1 activity record(s) imported
InChIKey
RTKDBIDPGKCZJS-KPZWWZAWSA-N
SMILES
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)[C@]2(C)O
Aliases
BDBM50017291 (preferred) Tanshindiol B (source_name) BDBM50017291 (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:BDBM50017291 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017291 Open - 10.1016/j.bmcl.2014.04.010 PMID: 24767850
PubChem CID5321620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)[C@]2(C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043943/BDB043943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043943/BDB043943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043943/BDB043943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043943/BDB043943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043943/BDB043943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM50017291 IC50 520 nM Moderate DOI: 10.1016/j.bmcl.2014.04.010
PMID: 24767850 		1