E3Docker 2.0

US11091495, Example 35

E3L021195

Internal ID: BDB021195

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB021195/BDB021195.sdf

Basic Properties

Compound ID

E3L021195

Internal ID

BDB021195

Molecular formula

C25H19ClF2N6O2

Molecular weight

508.916000

Exact mass

508.122608

XLogP

4.4484

TPSA

95.5500

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

36 / 5

Activity summary

IC50 < 100.00000000 nM
8 activity record(s) imported

InChIKey

RQYHUMZYHCVXCP-UHFFFAOYSA-N

SMILES

CN(C)C(=O)c1cc(Cl)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1F

Aliases

BDBM513674 (preferred) US11091495, Example 35 (source_name) BDBM513674 (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:BDBM513674	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:BDBM513674	medium ; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM513674	Open	-	10.7270/Q2V69NQ4; 10.7270/Q2J969K9; 10.7270/Q2XK8M3P; 10.7270/Q2HQ43R4
PubChem	CID155788109	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(C)C(=O)c1cc(Cl)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cc(C#N)nc23)cc1F	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021195/BDB021195.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021195/BDB021195.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021195/BDB021195.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021195/BDB021195.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021195/BDB021195.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513674	IC50	<100 nM	High	DOI: 10.7270/Q2J969K9	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513674	IC50	<100 nM	High	DOI: 10.7270/Q2XK8M3P	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513674	IC50	<100 nM	High	DOI: 10.7270/Q2XK8M3P	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513674	IC50	<100 nM	High	DOI: 10.7270/Q2J969K9	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513674	IC50	<100 nM	High	DOI: 10.7270/Q2V69NQ4	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513674	IC50	<100 nM	High	DOI: 10.7270/Q2V69NQ4	1
Polycomb protein EED Q09028 E3 ligase component	BindingDB:BDBM513674	IC50	<100 nM	High	DOI: 10.7270/Q2HQ43R4	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM513674	IC50	<100 nM	High	DOI: 10.7270/Q2HQ43R4	1