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BDBM259382

E3L012134

Internal ID: BDB012134

Activity data available Local docking-ready structure

Dock with O75530 Dock with Q09028

Structure

/e3_file/ligand_db/generated/BDB012134/BDB012134.sdf

Basic Properties

Compound ID

E3L012134

Internal ID

BDB012134

Molecular formula

C31H46N4O5S

Molecular weight

586.799000

Exact mass

586.318892

XLogP

5.4115

TPSA

103.9700

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

41 / 4

Activity summary

IC50 unknown 316.00000000 nM
4 activity record(s) imported

InChIKey

QZNVCDCOFCNGGK-UHFFFAOYSA-N

SMILES

CCN(c1sc(C2CCN(C(=O)OC(C)(C)C)CC2)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1

Aliases

BDBM259382 (preferred) tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylthiophen-2-yl]piperidine-1-carboxylate (source_name) BDBM259382 (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:BDBM259382	medium ; target=Histone-lysine N-methyltransferase EZH2
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM259382	medium ; target=Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM259382	Open	-	10.7270/Q23B5Z3T; 10.7270/Q2PZ5BZ2
PubChem	CID86764039	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCN(c1sc(C2CCN(C(=O)OC(C)(C)C)CC2)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/BDB012134/BDB012134.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012134/BDB012134.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012134/BDB012134.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012134/BDB012134.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012134/BDB012134.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259382	IC50	316 nM	Moderate	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259382	IC50	316 nM	Moderate	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259382	IC50	316 nM	Moderate	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259382	IC50	316 nM	Moderate	DOI: 10.7270/Q23B5Z3T	1