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BDBM259344

E3L012098

Internal ID: BDB012098

Activity data available Local docking-ready structure

Dock with O75530 Dock with Q09028

Structure

/e3_file/ligand_db/generated/BDB012098/BDB012098.sdf

Basic Properties

Compound ID

E3L012098

Internal ID

BDB012098

Molecular formula

C20H27N3O3S

Molecular weight

389.521000

Exact mass

389.177313

XLogP

2.3247

TPSA

94.2200

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

27 / 3

Activity summary

IC50 unknown 100.00000000 nM
4 activity record(s) imported

InChIKey

YGPOYOZOXJDGSV-UHFFFAOYSA-N

SMILES

Cc1cc(C)c(CNC(=O)c2csc(C(O)C3CCNCC3)c2C)c(=O)[nH]1

Aliases

BDBM259344 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[hydroxy(piperidin-4-yl)methyl]-4-methylthiophene-3-carboxamide (source_name) BDBM259344 (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:BDBM259344	medium ; target=Histone-lysine N-methyltransferase EZH2
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM259344	medium ; target=Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM259344	Open	-	10.7270/Q23B5Z3T
PubChem	CID86763367	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)C3CCNCC3)c2C)c(=O)[nH]1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012098/BDB012098.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012098/BDB012098.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012098/BDB012098.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012098/BDB012098.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012098/BDB012098.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259344	IC50	316 nM	Moderate	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259344	IC50	316 nM	Moderate	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259344	IC50	100 nM	High	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259344	IC50	100 nM	High	DOI: 10.7270/Q23B5Z3T	1