E3Docker 2.0

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Mak-683

E3L013004

Internal ID: BDB013004

Activity data available Local docking-ready structure

Dock with O75530

Structure

/e3_file/ligand_db/generated/BDB013004/BDB013004.sdf

Basic Properties

Compound ID

E3L013004

Internal ID

BDB013004

Molecular formula

C20H17FN6O

Molecular weight

376.395000

Exact mass

376.144787

XLogP

3.1808

TPSA

77.2300

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

28 / 5

Activity summary

Kd unknown 0.40000000 nM
17 activity record(s) imported

InChIKey

XLIBABIFOBYHSV-UHFFFAOYSA-N

SMILES

Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12

Aliases

BDBM291687 (preferred) Mak-683 (source_name) BDBM291687 (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:BDBM291687	medium ; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM291687	Open	-	10.7270/Q29W0JNH; 10.7270/Q2G73JZP; 10.1021/acs.jmedchem.0c01344; 10.1021/acs.jmedchem.1c01161; 10.7270/Q2DN4921; 10.1016/j.ejmech.2023.115101; 10.7270/Q2B85DSN; 10.1016/j.bmcl.2021.127904; 10.7270/Q24T6MD7 PMID: 34351144; 33283516; 34807608; 35093670; 36724635; 38621319; 33684441
PubChem	CID121412508	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013004/BDB013004.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013004/BDB013004.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013004/BDB013004.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013004/BDB013004.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013004/BDB013004.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291687	IC50	8.9 nM	Very high	DOI: 10.7270/Q24T6MD7	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291687	IC50	2.6 nM	Very high	DOI: 10.7270/Q24T6MD7	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM291687	IC50	5.9 nM	Very high	DOI: 10.7270/Q24T6MD7	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291687	IC50	2.6 nM	Very high	DOI: 10.7270/Q29W0JNH	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291687	IC50	5 nM	Very high	DOI: 10.1016/j.ejmech.2023.115101 PMID: 36724635	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291687	IC50	60 nM	High	DOI: 10.7270/Q2DN4921 PMID: 35093670	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291687	IC50	5 nM	Very high	DOI: 10.7270/Q2DN4921 PMID: 35093670	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291687	IC50	5.9 nM	Very high	DOI: 10.7270/Q29W0JNH	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291687	IC50	5.9 nM	Very high	DOI: 10.7270/Q2G73JZP PMID: 34351144	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291687	IC50	8.9 nM	Very high	DOI: 10.7270/Q29W0JNH	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291687	IC50	26 nM	High	DOI: 10.7270/Q2B85DSN PMID: 38621319	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291687	IC50	4.8 nM	Very high	DOI: 10.1021/acs.jmedchem.1c01161 PMID: 34807608	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291687	IC50	4.5 nM	Very high	DOI: 10.1021/acs.jmedchem.0c01344 PMID: 33283516	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291687	IC50	5 nM	Very high	DOI: 10.1021/acs.jmedchem.1c01161 PMID: 34807608	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291687	Kd	0.4 nM	Very high	DOI: 10.1016/j.ejmech.2023.115101 PMID: 36724635	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291687	Kd	0.4 nM	Very high	DOI: 10.7270/Q2DN4921 PMID: 35093670	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM291687	Kd	400 nM	Moderate	DOI: 10.1016/j.bmcl.2021.127904 PMID: 33684441	1