E3Docker 2.0

Gsk 343

E3L055070

Internal ID: BDB055070

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB055070/BDB055070.sdf

Basic Properties

Compound ID

E3L055070

Internal ID

BDB055070

Molecular formula

C31H39N7O2

Molecular weight

541.700000

Exact mass

541.316523

XLogP

4.3102

TPSA

99.1500

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

40 / 5

Activity summary

IC50 > 100000.00000000 nM
4 activity record(s) imported

InChIKey

ULNXAWLQFZMIHX-UHFFFAOYSA-N

SMILES

CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C

Aliases

BDBM50400778 (preferred) Gsk 343 (source_name) BDBM50400778 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O14686	KMT2D;ALR;MLL2;MLL4 Histone-lysine N-methyltransferase 2D	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50400778	medium ; target=Histone-lysine N-methyltransferase 2D
Q03164	KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1 Histone-lysine N-methyltransferase 2A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50400778	medium ; target=Histone-lysine N-methyltransferase 2A
Q53H47	SETMAR Histone-lysine N-methyltransferase SETMAR	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50400778	medium ; target=Histone-lysine N-methyltransferase SETMAR
Q8NEZ4	KMT2C;HALR;KIAA1506;MLL3 Histone-lysine N-methyltransferase 2C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50400778	medium ; target=Histone-lysine N-methyltransferase 2C

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50400778	Open	-	10.1021/ml3003346 PMID: 24900432
PubChem	CID71268957	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055070/BDB055070.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055070/BDB055070.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055070/BDB055070.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055070/BDB055070.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055070/BDB055070.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM50400778	IC50	>100000 nM	Low	DOI: 10.1021/ml3003346 PMID: 24900432	1
Histone-lysine N-methyltransferase 2C Q8NEZ4 E3 ligase component	BindingDB:BDBM50400778	IC50	>100000 nM	Low	DOI: 10.1021/ml3003346 PMID: 24900432	1
Histone-lysine N-methyltransferase 2D O14686 E3 ligase component	BindingDB:BDBM50400778	IC50	>100000 nM	Low	DOI: 10.1021/ml3003346 PMID: 24900432	1
Histone-lysine N-methyltransferase SETMAR Q53H47 E3 ligase component	BindingDB:BDBM50400778	IC50	>100000 nM	Low	DOI: 10.1021/ml3003346 PMID: 24900432	1