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BDBM259336

E3L012090

Internal ID: BDB012090

Activity data available Local docking-ready structure

Dock with O75530 Dock with Q09028

Structure

/e3_file/ligand_db/generated/BDB012090/BDB012090.sdf

Basic Properties

Compound ID

E3L012090

Internal ID

BDB012090

Molecular formula

C22H32N4O2S

Molecular weight

416.591000

Exact mass

416.224597

XLogP

3.0702

TPSA

68.4400

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

29 / 3

Activity summary

IC50 unknown 316.00000000 nM
8 activity record(s) imported

InChIKey

MMBRIKLEHZRKNB-UHFFFAOYSA-N

SMILES

Cc1cc(C)c(CNC(=O)c2csc(C(C)N3CCC(N(C)C)CC3)c2)c(=O)[nH]1

Aliases

BDBM259336 (preferred) N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(1-(4-(dimethylamino)piperidin-1-yl)ethyl)thiophene-3-carboxamide (source_name) BDBM259336 (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:BDBM259336	medium ; target=Histone-lysine N-methyltransferase EZH2
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM259336	medium ; target=Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM259336	Open	-	10.7270/Q23B5Z3T; 10.7270/Q2PZ5BZ2
PubChem	CID86765025	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(C)N3CCC(N(C)C)CC3)c2)c(=O)[nH]1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012090/BDB012090.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012090/BDB012090.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012090/BDB012090.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012090/BDB012090.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012090/BDB012090.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259336	IC50	1995 nM	Low	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259336	IC50	316 nM	Moderate	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259336	IC50	316 nM	Moderate	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259336	IC50	316 nM	Moderate	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259336	IC50	1995 nM	Low	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259336	IC50	316 nM	Moderate	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259336	IC50	1995 nM	Low	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259336	IC50	1995 nM	Low	DOI: 10.7270/Q23B5Z3T	1