E3Docker 2.0

US9580437, Example 179

E3L013180

Internal ID: BDB013180

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB013180/BDB013180.sdf

Basic Properties

Compound ID

E3L013180

Internal ID

BDB013180

Molecular formula

C22H22FN7O

Molecular weight

419.464000

Exact mass

419.186987

XLogP

3.6256

TPSA

82.1600

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

31 / 6

Activity summary

IC50 unknown 9.10000000 nM
6 activity record(s) imported

InChIKey

AQMDZAWSEXSOPJ-UHFFFAOYSA-N

SMILES

Cc1nn(C2CC2)c(C)c1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12

Aliases

BDBM291864 (preferred) US9580437, Example 179 (source_name) BDBM291864 (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:BDBM291864	medium ; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM291864	Open	-	10.7270/Q29W0JNH; 10.7270/Q24T6MD7
PubChem	CID121432909	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1nn(C2CC2)c(C)c1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013180/BDB013180.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013180/BDB013180.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013180/BDB013180.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013180/BDB013180.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013180/BDB013180.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291864	IC50	16 nM	High	DOI: 10.7270/Q24T6MD7	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291864	IC50	9.1 nM	Very high	DOI: 10.7270/Q24T6MD7	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291864	IC50	12 nM	High	DOI: 10.7270/Q24T6MD7	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291864	IC50	16 nM	High	DOI: 10.7270/Q29W0JNH	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291864	IC50	9.1 nM	Very high	DOI: 10.7270/Q29W0JNH	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291864	IC50	12 nM	High	DOI: 10.7270/Q29W0JNH	1