E3Docker 2.0

US11091495, Example 6

E3L021167

Internal ID: BDB021167

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB021167/BDB021167.sdf

Basic Properties

Compound ID

E3L021167

Internal ID

BDB021167

Molecular formula

C23H20FN5O4

Molecular weight

449.442000

Exact mass

449.149932

XLogP

3.4926

TPSA

110.8700

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

33 / 5

Activity summary

IC50 unknown 300.00000000 nM
10 activity record(s) imported

InChIKey

FHBLZWLFAFLEQB-UHFFFAOYSA-N

SMILES

COc1cc(C)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C(=O)O)nc23)cn1

Aliases

BDBM513643 (preferred) US11091495, Example 6 (source_name) BDBM513643 (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:BDBM513643	medium ; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM513643	medium ; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM513643	Open	-	10.7270/Q2V69NQ4; 10.7270/Q2J969K9; 10.7270/Q2XK8M3P; 10.7270/Q2HQ43R4
PubChem	CID155788051	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc(C)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C(=O)O)nc23)cn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021167/BDB021167.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021167/BDB021167.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021167/BDB021167.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021167/BDB021167.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021167/BDB021167.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513643	IC50	300 nM	Moderate	DOI: 10.7270/Q2J969K9	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513643	IC50	300 nM	Moderate	DOI: 10.7270/Q2XK8M3P	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513643	IC50	300 nM	Moderate	DOI: 10.7270/Q2V69NQ4	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513643	IC50	300 nM	Moderate	DOI: 10.7270/Q2V69NQ4	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513643	IC50	300 nM	Moderate	DOI: 10.7270/Q2XK8M3P	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513643	IC50	300 nM	Moderate	DOI: 10.7270/Q2J969K9	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM513643	IC50	300 nM	Moderate	DOI: 10.7270/Q2HQ43R4	2 source records
Polycomb protein EED Q09028 E3 ligase component	BindingDB:BDBM513643	IC50	300 nM	Moderate	DOI: 10.7270/Q2HQ43R4	2 source records