E3Docker 2.0

US9580437, Example 136

E3L013138

Internal ID: BDB013138

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB013138/BDB013138.sdf

Basic Properties

Compound ID

E3L013138

Internal ID

BDB013138

Molecular formula

C20H14F4N6O

Molecular weight

430.365000

Exact mass

430.116522

XLogP

3.8912

TPSA

77.2300

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

31 / 5

Activity summary

IC50 unknown 11.00000000 nM
12 activity record(s) imported

InChIKey

YNALWGRJSRAASC-UHFFFAOYSA-N

SMILES

Fc1ccc2c(c1CNc1ncc(-c3cnccc3C(F)(F)F)c3nncn13)CCO2

Aliases

BDBM291821 (preferred) US9580437, Example 136 (source_name) BDBM291821 (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:BDBM291821	medium ; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM291821	Open	-	10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem	CID121433011	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Fc1ccc2c(c1CNc1ncc(-c3cnccc3C(F)(F)F)c3nncn13)CCO2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013138/BDB013138.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013138/BDB013138.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013138/BDB013138.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013138/BDB013138.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013138/BDB013138.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291821	IC50	42 nM	High	DOI: 10.7270/Q24T6MD7	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291821	IC50	80 nM	High	DOI: 10.7270/Q24T6MD7	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291821	IC50	31 nM	High	DOI: 10.7270/Q24T6MD7	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291821	IC50	27 nM	High	DOI: 10.7270/Q24T6MD7	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291821	IC50	11 nM	High	DOI: 10.7270/Q24T6MD7	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291821	IC50	16 nM	High	DOI: 10.7270/Q24T6MD7	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291821	IC50	11 nM	High	DOI: 10.7270/Q29W0JNH	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291821	IC50	27 nM	High	DOI: 10.7270/Q29W0JNH	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291821	IC50	80 nM	High	DOI: 10.7270/Q29W0JNH	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291821	IC50	31 nM	High	DOI: 10.7270/Q29W0JNH	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291821	IC50	42 nM	High	DOI: 10.7270/Q29W0JNH	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291821	IC50	16 nM	High	DOI: 10.7270/Q29W0JNH	1