E3Docker 2.0

US11091495, Example 174

E3L021331

Internal ID: BDB021331

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB021331/BDB021331.sdf

Basic Properties

Compound ID

E3L021331

Internal ID

BDB021331

Molecular formula

C23H16FN5O3

Molecular weight

429.411000

Exact mass

429.123718

XLogP

3.6523

TPSA

112.5400

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

32 / 5

Activity summary

IC50 < 100.00000000 nM
12 activity record(s) imported

InChIKey

YKIGHQQQYYRANS-UHFFFAOYSA-N

SMILES

N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccc(C(=O)O)c3)c2n1

Aliases

BDBM513813 (preferred) US11091495, Example 174 (source_name) BDBM513813 (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:BDBM513813	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:BDBM513813	medium ; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM513813	Open	-	10.7270/Q2V69NQ4; 10.7270/Q2J969K9; 10.7270/Q2XK8M3P; 10.7270/Q2HQ43R4
PubChem	CID155787984	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccc(C(=O)O)c3)c2n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021331/BDB021331.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021331/BDB021331.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021331/BDB021331.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021331/BDB021331.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021331/BDB021331.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513813	IC50	>500 nM	Uncertain	DOI: 10.7270/Q2J969K9	2 source records
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513813	IC50	<100 nM	High	DOI: 10.7270/Q2XK8M3P	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513813	IC50	>500 nM	Uncertain	DOI: 10.7270/Q2J969K9	2 source records
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513813	IC50	<100 nM	High	DOI: 10.7270/Q2J969K9	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513813	IC50	<100 nM	High	DOI: 10.7270/Q2J969K9	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513813	IC50	<100 nM	High	DOI: 10.7270/Q2XK8M3P	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513813	IC50	<100 nM	High	DOI: 10.7270/Q2V69NQ4	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513813	IC50	<100 nM	High	DOI: 10.7270/Q2V69NQ4	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM513813	IC50	<100 nM	High	DOI: 10.7270/Q2HQ43R4	1
Polycomb protein EED Q09028 E3 ligase component	BindingDB:BDBM513813	IC50	<100 nM	High	DOI: 10.7270/Q2HQ43R4	1