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BDBM259343

E3L012097

Internal ID: BDB012097

Activity data available Local docking-ready structure

Dock with O75530 Dock with Q09028

Structure

/e3_file/ligand_db/generated/BDB012097/BDB012097.sdf

Basic Properties

Compound ID

E3L012097

Internal ID

BDB012097

Molecular formula

C18H27NO5S

Molecular weight

369.483000

Exact mass

369.160994

XLogP

3.5236

TPSA

76.0700

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

25 / 2

Activity summary

IC50 unknown 158.00000000 nM
8 activity record(s) imported

InChIKey

HFPTVKCVVCVGRX-UHFFFAOYSA-N

SMILES

COC(=O)c1csc(C(O)C2CCN(C(=O)OC(C)(C)C)CC2)c1C

Aliases

BDBM259343 (preferred) Tert-butyl 4-(hydroxy(4-(methoxycarbonyl)-3-methylthiophen-2-yl)methyl)piperidine-1-carboxylate (source_name) BDBM259343 (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:BDBM259343	medium ; target=Histone-lysine N-methyltransferase EZH2
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM259343	medium ; target=Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM259343	Open	-	10.7270/Q23B5Z3T; 10.7270/Q2PZ5BZ2
PubChem	CID117679826	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)c1csc(C(O)C2CCN(C(=O)OC(C)(C)C)CC2)c1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012097/BDB012097.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012097/BDB012097.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012097/BDB012097.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012097/BDB012097.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012097/BDB012097.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259343	IC50	1585 nM	Low	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259343	IC50	1585 nM	Low	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259343	IC50	158 nM	Moderate	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259343	IC50	158 nM	Moderate	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259343	IC50	1585 nM	Low	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259343	IC50	158 nM	Moderate	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259343	IC50	1585 nM	Low	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259343	IC50	158 nM	Moderate	DOI: 10.7270/Q23B5Z3T	1