E3Docker 2.0

US11091495, Example 141

E3L021299

Internal ID: BDB021299

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB021299/BDB021299.sdf

Basic Properties

Compound ID

E3L021299

Internal ID

BDB021299

Molecular formula

C18H16BrFN4O3

Molecular weight

435.253000

Exact mass

434.038981

XLogP

3.3546

TPSA

77.7500

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

27 / 4

Activity summary

IC50 < 100.00000000 nM
18 activity record(s) imported

InChIKey

POJLFXSHDKTYNB-UHFFFAOYSA-N

SMILES

CCOC(=O)c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1

Aliases

BDBM513780 (preferred) US11091495, Example 141 (source_name) BDBM513780 (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:BDBM513780	medium ; target=Histone-lysine N-methyltransferase EZH2
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM513780	medium ; target=Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM513780	Open	-	10.7270/Q2V69NQ4; 10.7270/Q2J969K9
PubChem	CID139381834	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCOC(=O)c1cn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c2n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021299/BDB021299.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021299/BDB021299.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021299/BDB021299.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021299/BDB021299.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021299/BDB021299.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513780	IC50	>500 nM	Uncertain	DOI: 10.7270/Q2J969K9	5 source records
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513780	IC50	>500 nM	Uncertain	DOI: 10.7270/Q2J969K9	5 source records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513780	IC50	<100 nM	High	DOI: 10.7270/Q2J969K9	3 source records
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513780	IC50	<100 nM	High	DOI: 10.7270/Q2J969K9	3 source records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513780	IC50	>500 nM	Uncertain	DOI: 10.7270/Q2V69NQ4	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513780	IC50	>500 nM	Uncertain	DOI: 10.7270/Q2V69NQ4	1