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BDBM259383

E3L012135

Internal ID: BDB012135

Activity data available Local docking-ready structure

Dock with O75530 Dock with Q09028

Structure

/e3_file/ligand_db/generated/BDB012135/BDB012135.sdf

Basic Properties

Compound ID

E3L012135

Internal ID

BDB012135

Molecular formula

C26H38N4O3S

Molecular weight

486.682000

Exact mass

486.266462

XLogP

3.7640

TPSA

86.4600

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

IC50 unknown 631.00000000 nM
4 activity record(s) imported

InChIKey

GNUHGXHQTHGOSZ-UHFFFAOYSA-N

SMILES

CCN(c1sc(C2CCNCC2)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1

Aliases

BDBM259383 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-piperidin-4-ylthiophene-3-carboxamide (source_name) BDBM259383 (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:BDBM259383	medium ; target=Histone-lysine N-methyltransferase EZH2
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM259383	medium ; target=Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM259383	Open	-	10.7270/Q23B5Z3T; 10.7270/Q2PZ5BZ2
PubChem	CID86764040	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCN(c1sc(C2CCNCC2)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012135/BDB012135.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012135/BDB012135.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012135/BDB012135.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012135/BDB012135.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012135/BDB012135.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259383	IC50	631 nM	Moderate	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259383	IC50	631 nM	Moderate	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259383	IC50	631 nM	Moderate	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259383	IC50	631 nM	Moderate	DOI: 10.7270/Q23B5Z3T	1