E3Docker 2.0

< Back to small molecule database

BDBM259356

E3L012110

Internal ID: BDB012110

Activity data available Local docking-ready structure

Dock with O75530 Dock with Q09028

Structure

/e3_file/ligand_db/generated/BDB012110/BDB012110.sdf

Basic Properties

Compound ID

E3L012110

Internal ID

BDB012110

Molecular formula

C22H29N3O2S

Molecular weight

399.560000

Exact mass

399.198048

XLogP

3.6946

TPSA

73.9900

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

28 / 3

Activity summary

IC50 < 10.00000000 nM
4 activity record(s) imported

InChIKey

KVWSOQMUSXAHGJ-YAXRCOADSA-N

SMILES

C/C=C(/c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCNCC1

Aliases

BDBM259356 (preferred) (E)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-4-methyl-5-(1-(piperidin-4-yl)prop-1-en-1-yl)thiophene-3-carboxamide (source_name) BDBM259356 (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:BDBM259356	medium ; target=Histone-lysine N-methyltransferase EZH2
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM259356	medium ; target=Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM259356	Open	-	10.7270/Q23B5Z3T; 10.7270/Q2PZ5BZ2
PubChem	CID86763598	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C/C=C(/c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCNCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012110/BDB012110.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012110/BDB012110.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012110/BDB012110.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012110/BDB012110.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012110/BDB012110.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259356	IC50	<10 nM	Very high	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259356	IC50	<10 nM	Very high	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259356	IC50	<10 nM	Very high	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259356	IC50	<10 nM	Very high	DOI: 10.7270/Q23B5Z3T	1