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Tanshinone Iia

E3L003660
Internal ID: BDB003660
Activity data available Local docking-ready structure
Dock with O14727 Dock with O75530 Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003660/BDB003660.sdf
Basic Properties
Compound ID
E3L003660
Internal ID
BDB003660
Molecular formula
C19H18O3
Molecular weight
294.350000
Exact mass
294.125594
XLogP
4.2479
TPSA
47.2800
HBA / HBD
3 / 0
Rotatable bonds
0
Heavy atoms / rings
22 / 4
Activity summary
Ki unknown 2560.00000000 nM
4 activity record(s) imported
InChIKey
HYXITZLLTYIPOF-UHFFFAOYSA-N
SMILES
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
Aliases
BDBM83922 (preferred) Tanshinone Iia (source_name) BDBM83922 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM83922 medium
; target=Apoptotic protease-activating factor 1
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM83922 medium
; target=Histone-lysine N-methyltransferase EZH2
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM83922 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83922 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S; 10.1016/j.bmcl.2014.04.010; 10.7270/Q2988C8B PMID: 24767850; 33992930
PubChem CID164676 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)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003660/BDB003660.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003660/BDB003660.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003660/BDB003660.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003660/BDB003660.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003660/BDB003660.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83922 IC50 4820 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83922 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM83922 IC50 28100 nM Low DOI: 10.1016/j.bmcl.2014.04.010
PMID: 24767850 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM83922 Ki 2560 nM Low DOI: 10.7270/Q2988C8B
PMID: 33992930 		1