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BDBM513842

E3L021360

Internal ID: BDB021360

Activity data available Local docking-ready structure

Dock with O75530 Dock with Q09028

Structure

/e3_file/ligand_db/generated/BDB021360/BDB021360.sdf

Basic Properties

Compound ID

E3L021360

Internal ID

BDB021360

Molecular formula

C25H21FN6O

Molecular weight

440.482000

Exact mass

440.176088

XLogP

3.5998

TPSA

87.2700

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

33 / 6

Activity summary

IC50 unknown 300.00000000 nM
10 activity record(s) imported

InChIKey

WVAWYXLXRBQNHE-UHFFFAOYSA-N

SMILES

N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc4c(c3)CCNC4)c2n1

Aliases

BDBM513842 (preferred) 5-(((5-Fluoro-2,3-dihydrobenzofuran-4-yl)methyl)amino)-8-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazo[1,2-c]pyrimidine-2-carbonitrile (source_name) BDBM513842 (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:BDBM513842	medium ; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM513842	medium ; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM513842	Open	-	10.7270/Q2V69NQ4; 10.7270/Q2J969K9; 10.7270/Q2HQ43R4
PubChem	CID152329158	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc4c(c3)CCNC4)c2n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021360/BDB021360.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021360/BDB021360.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021360/BDB021360.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021360/BDB021360.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021360/BDB021360.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513842	IC50	300 nM	Moderate	DOI: 10.7270/Q2J969K9	3 source records
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513842	IC50	300 nM	Moderate	DOI: 10.7270/Q2V69NQ4	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513842	IC50	300 nM	Moderate	DOI: 10.7270/Q2J969K9	3 source records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513842	IC50	300 nM	Moderate	DOI: 10.7270/Q2V69NQ4	1
Polycomb protein EED Q09028 E3 ligase component	BindingDB:BDBM513842	IC50	300 nM	Moderate	DOI: 10.7270/Q2HQ43R4	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM513842	IC50	300 nM	Moderate	DOI: 10.7270/Q2HQ43R4	1