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BDBM490173

E3L020630

Internal ID: BDB020630

Activity data available Local docking-ready structure

Dock with O75530 Dock with Q09028

Structure

/e3_file/ligand_db/generated/BDB020630/BDB020630.sdf

Basic Properties

Compound ID

E3L020630

Internal ID

BDB020630

Molecular formula

C27H31N5O3S

Molecular weight

505.644000

Exact mass

505.214761

XLogP

3.9996

TPSA

91.7300

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

36 / 5

Activity summary

IC50 < 100.00000000 nM
4 activity record(s) imported

InChIKey

WETCZOJPSBRKQD-UHFFFAOYSA-N

SMILES

Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cscn4)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1

Aliases

BDBM490173 (preferred) N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-2-(1,3-thiazol-4-yl)indolizine-7-carboxamide (source_name) BDBM490173 (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:BDBM490173	medium ; target=Histone-lysine N-methyltransferase EZH2
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM490173	medium ; target=Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM490173	Open	-	10.7270/Q21C210W
PubChem	CID138733468	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cscn4)cn3c(C(C)N3CCOCC3)c2C)c(=O)[nH]1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB020630/BDB020630.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB020630/BDB020630.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB020630/BDB020630.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB020630/BDB020630.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB020630/BDB020630.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM490173	IC50	550 nM	Moderate	DOI: 10.7270/Q21C210W	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM490173	IC50	550 nM	Moderate	DOI: 10.7270/Q21C210W	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM490173	IC50	<100 nM	High	DOI: 10.7270/Q21C210W	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM490173	IC50	<100 nM	High	DOI: 10.7270/Q21C210W	1