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BDBM347696

E3L015835

Internal ID: BDB015835

Activity data available Local docking-ready structure

Dock with O75530 Dock with Q09028

Structure

/e3_file/ligand_db/generated/BDB015835/BDB015835.sdf

Basic Properties

Compound ID

E3L015835

Internal ID

BDB015835

Molecular formula

C25H35N3O5S

Molecular weight

489.638000

Exact mass

489.229742

XLogP

3.9722

TPSA

111.7300

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

34 / 3

Activity summary

IC50 unknown 100.00000000 nM
4 activity record(s) imported

InChIKey

UVKAXCAVTAJIHC-UHFFFAOYSA-N

SMILES

Cc1cc(C)c(CNC(=O)c2csc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)c2C)c(=O)[nH]1

Aliases

BDBM347696 (preferred) Tert-butyl 4-((4-(((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)carbamoyl)-3-methylthiophen-2-yl)(hydroxy)methyl)piperidine-1-carboxylate (source_name) BDBM347696 (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:BDBM347696	medium ; target=Histone-lysine N-methyltransferase EZH2
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM347696	medium ; target=Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM347696	Open	-	10.7270/Q2PZ5BZ2
PubChem	CID86763366	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(C)c(CNC(=O)c2csc(C(O)C3CCN(C(=O)OC(C)(C)C)CC3)c2C)c(=O)[nH]1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB015835/BDB015835.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB015835/BDB015835.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB015835/BDB015835.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB015835/BDB015835.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB015835/BDB015835.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM347696	IC50	316 nM	Moderate	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM347696	IC50	100 nM	High	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM347696	IC50	100 nM	High	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM347696	IC50	316 nM	Moderate	DOI: 10.7270/Q2PZ5BZ2	1