E3Docker 2.0

US11091495, Example 3

E3L021164

Internal ID: BDB021164

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB021164/BDB021164.sdf

Basic Properties

Compound ID

E3L021164

Internal ID

BDB021164

Molecular formula

C22H16FN5O3

Molecular weight

417.400000

Exact mass

417.123718

XLogP

4.2953

TPSA

105.5500

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

31 / 5

Activity summary

IC50 < 100.00000000 nM
10 activity record(s) imported

InChIKey

SSPXUFXDBGMUJX-UHFFFAOYSA-N

SMILES

Cc1ncccc1-c1cnc(NCc2c(F)ccc3occc23)n2cc(C(=O)O)nc12

Aliases

BDBM513640 (preferred) US11091495, Example 3 (source_name) BDBM513640 (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:BDBM513640	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:BDBM513640	medium ; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM513640	Open	-	10.7270/Q2V69NQ4; 10.7270/Q2J969K9; 10.7270/Q2XK8M3P; 10.7270/Q2HQ43R4
PubChem	CID139381724	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ncccc1-c1cnc(NCc2c(F)ccc3occc23)n2cc(C(=O)O)nc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021164/BDB021164.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021164/BDB021164.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021164/BDB021164.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021164/BDB021164.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021164/BDB021164.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513640	IC50	300 nM	Moderate	DOI: 10.7270/Q2V69NQ4	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513640	IC50	>500 nM	Uncertain	DOI: 10.7270/Q2J969K9	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513640	IC50	>500 nM	Uncertain	DOI: 10.7270/Q2J969K9	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513640	IC50	<100 nM	High	DOI: 10.7270/Q2J969K9	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513640	IC50	<100 nM	High	DOI: 10.7270/Q2J969K9	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513640	IC50	300 nM	Moderate	DOI: 10.7270/Q2V69NQ4	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513640	IC50	300 nM	Moderate	DOI: 10.7270/Q2XK8M3P	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513640	IC50	300 nM	Moderate	DOI: 10.7270/Q2XK8M3P	1
Polycomb protein EED Q09028 E3 ligase component	BindingDB:BDBM513640	IC50	300 nM	Moderate	DOI: 10.7270/Q2HQ43R4	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM513640	IC50	300 nM	Moderate	DOI: 10.7270/Q2HQ43R4	1