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BDBM513829

E3L021347

Internal ID: BDB021347

Activity data available Local docking-ready structure

Dock with O75530 Dock with Q09028

Structure

/e3_file/ligand_db/generated/BDB021347/BDB021347.sdf

Basic Properties

Compound ID

E3L021347

Internal ID

BDB021347

Molecular formula

C23H16FN9O

Molecular weight

453.441000

Exact mass

453.146184

XLogP

3.1342

TPSA

129.7000

HBA / HBD

8 / 2

Rotatable bonds

Heavy atoms / rings

34 / 6

Activity summary

IC50 < 100.00000000 nM
12 activity record(s) imported

InChIKey

NOEDLQUQVUAEQW-UHFFFAOYSA-N

SMILES

N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(-c4nnn[nH]4)cc3)c2n1

Aliases

BDBM513829 (preferred) 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-(2H-tetrazol-5-yl)phenyl]imidazo[1,2-c]pyrimidine-2-carbonitrile (source_name) BDBM513829 (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:BDBM513829	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:BDBM513829	medium ; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM513829	Open	-	10.7270/Q2V69NQ4; 10.7270/Q2J969K9; 10.7270/Q2XK8M3P; 10.7270/Q2HQ43R4
PubChem	CID155788161	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	N#Cc1cn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(-c4nnn[nH]4)cc3)c2n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021347/BDB021347.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021347/BDB021347.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB021347/BDB021347.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021347/BDB021347.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB021347/BDB021347.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513829	IC50	>500 nM	Uncertain	DOI: 10.7270/Q2J969K9	2 source records
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513829	IC50	>500 nM	Uncertain	DOI: 10.7270/Q2J969K9	2 source records
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513829	IC50	<100 nM	High	DOI: 10.7270/Q2J969K9	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513829	IC50	<100 nM	High	DOI: 10.7270/Q2J969K9	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513829	IC50	<100 nM	High	DOI: 10.7270/Q2V69NQ4	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513829	IC50	<100 nM	High	DOI: 10.7270/Q2XK8M3P	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM513829	IC50	<100 nM	High	DOI: 10.7270/Q2XK8M3P	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM513829	IC50	<100 nM	High	DOI: 10.7270/Q2V69NQ4	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM513829	IC50	<100 nM	High	DOI: 10.7270/Q2HQ43R4	1
Polycomb protein EED Q09028 E3 ligase component	BindingDB:BDBM513829	IC50	<100 nM	High	DOI: 10.7270/Q2HQ43R4	1