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Wedelolactone

E3L045680
Internal ID: BDB045680
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB045680/BDB045680.sdf
Basic Properties
Compound ID
E3L045680
Internal ID
BDB045680
Molecular formula
C16H10O7
Molecular weight
314.249000
Exact mass
314.042653
XLogP
2.8178
TPSA
113.2700
HBA / HBD
7 / 3
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
Kd unknown 2800.00000000 nM
5 activity record(s) imported
InChIKey
XQDCKJKKMFWXGB-UHFFFAOYSA-N
SMILES
COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
Aliases
BDBM50096619 (preferred) Wedelolactone (source_name) BDBM50096619 (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:BDBM50096619 medium
; target=Polycomb protein EED
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096619 Open - 10.7270/Q2G73JZP; 10.1021/acs.jmedchem.0c01344; 10.7270/Q2PR80Z0; 10.7270/Q2DN4921; 10.7270/Q27S7T09 PMID: 34351144; 33283516; 35569264; 35093670; 35224495
PubChem CID5281813 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045680/BDB045680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045680/BDB045680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045680/BDB045680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045680/BDB045680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045680/BDB045680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50096619 Kd 2800 nM Low DOI: 10.1021/acs.jmedchem.0c01344
PMID: 33283516 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50096619 Kd 2820 nM Low DOI: 10.7270/Q27S7T09
PMID: 35224495 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50096619 Kd 2820 nM Low DOI: 10.7270/Q2DN4921
PMID: 35093670 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50096619 Kd 2820 nM Low DOI: 10.7270/Q2PR80Z0
PMID: 35569264 		1
Polycomb protein EED
O75530
E3 ligase component 		BindingDB:BDBM50096619 Kd 2820 nM Low DOI: 10.7270/Q2G73JZP
PMID: 34351144 		1