E3Docker 2.0

BDBM259355

E3L012109

Internal ID: BDB012109

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB012109/BDB012109.sdf

Basic Properties

Compound ID

E3L012109

Internal ID

BDB012109

Molecular formula

C25H38N4O2S

Molecular weight

458.672000

Exact mass

458.271547

XLogP

4.0012

TPSA

57.5800

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

32 / 3

Activity summary

IC50 < 10.00000000 nM
8 activity record(s) imported

InChIKey

NDBUKNNBIYZRRW-MXVIHJGJSA-N

SMILES

CCN(c1scc(C(=O)NCc2c(C)cc(C)n(C)c2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1

Aliases

BDBM259355 (preferred) BDBM259355 (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:BDBM259355	medium ; target=Histone-lysine N-methyltransferase EZH2
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM259355	medium ; target=Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM259355	Open	-	10.7270/Q23B5Z3T; 10.7270/Q2PZ5BZ2

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCN(c1scc(C(=O)NCc2c(C)cc(C)n(C)c2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012109/BDB012109.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012109/BDB012109.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012109/BDB012109.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012109/BDB012109.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012109/BDB012109.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259355	IC50	<10 nM	Very high	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259355	IC50	50 nM	High	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259355	IC50	<10 nM	Very high	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259355	IC50	<10 nM	Very high	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259355	IC50	50 nM	High	DOI: 10.7270/Q2PZ5BZ2	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM259355	IC50	50 nM	High	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259355	IC50	<10 nM	Very high	DOI: 10.7270/Q23B5Z3T	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM259355	IC50	50 nM	High	DOI: 10.7270/Q23B5Z3T	1