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BDBM259337

E3L012091

Internal ID: BDB012091

Activity data available Local docking-ready structure

Dock with O75530 Dock with Q09028

Structure

/e3_file/ligand_db/generated/BDB012091/BDB012091.sdf

Basic Properties

Compound ID

E3L012091

Internal ID

BDB012091

Molecular formula

C21H31N5O3

Molecular weight

401.511000

Exact mass

401.242690

XLogP

1.9690

TPSA

92.2500

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

29 / 3

Activity summary

IC50 unknown 630.00000000 nM
8 activity record(s) imported

InChIKey

IESJTEZXBWQDBI-UHFFFAOYSA-N

SMILES

CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)nn1C)C1CCOCC1

Aliases

BDBM259337 (preferred) N-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)methyl]-5-[ethyl(tetrahydro-2H-pyran-4-yl)amino]-1,4-dimethyl-1H-pyrazole-3-carboxamide (source_name) BDBM259337 (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:BDBM259337	medium ; target=Histone-lysine N-methyltransferase EZH2
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM259337	medium ; target=Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM259337	Open	-	10.7270/Q23B5Z3T; 10.7270/Q2PZ5BZ2
PubChem	CID86765026	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCN(c1c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)nn1C)C1CCOCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012091/BDB012091.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012091/BDB012091.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012091/BDB012091.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012091/BDB012091.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012091/BDB012091.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259337	IC50	630 nM	Moderate	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259337	IC50	1995 nM	Low	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259337	IC50	630 nM	Moderate	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259337	IC50	1995 nM	Low	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259337	IC50	630 nM	Moderate	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259337	IC50	630 nM	Moderate	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259337	IC50	1995 nM	Low	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259337	IC50	1995 nM	Low	DOI: 10.7270/Q23B5Z3T	1