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BDBM291892

E3L013208

Internal ID: BDB013208

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB013208/BDB013208.sdf

Basic Properties

Compound ID

E3L013208

Internal ID

BDB013208

Molecular formula

C20H15FN6O

Molecular weight

374.379000

Exact mass

374.129137

XLogP

3.9921

TPSA

81.1400

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

28 / 5

Activity summary

IC50 unknown 3.60000000 nM
6 activity record(s) imported

InChIKey

DTZWAJBMXDSNSI-UHFFFAOYSA-N

SMILES

Cc1ncccc1-c1cnc(NCc2c(F)ccc3occc23)n2cnnc12

Aliases

BDBM291892 (preferred) N-((5-Fluorobenzofuran-4-yl)methyl)-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (source_name) BDBM291892 (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:BDBM291892	medium ; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM291892	Open	-	10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem	CID121412598	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ncccc1-c1cnc(NCc2c(F)ccc3occc23)n2cnnc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013208/BDB013208.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013208/BDB013208.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013208/BDB013208.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013208/BDB013208.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013208/BDB013208.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291892	IC50	3.6 nM	Very high	DOI: 10.7270/Q24T6MD7	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291892	IC50	80 nM	High	DOI: 10.7270/Q24T6MD7	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291892	IC50	182 nM	Moderate	DOI: 10.7270/Q24T6MD7	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291892	IC50	182 nM	Moderate	DOI: 10.7270/Q29W0JNH	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291892	IC50	80 nM	High	DOI: 10.7270/Q29W0JNH	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291892	IC50	3.6 nM	Very high	DOI: 10.7270/Q29W0JNH	1