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BDBM50629737

E3L064190

Internal ID: BDB064190

Activity data available Local docking-ready structure

Dock with O96028 Dock with Q96L73 Dock with Q9BZ95

Structure

/e3_file/ligand_db/generated/BDB064190/BDB064190.sdf

Basic Properties

Compound ID

E3L064190

Internal ID

BDB064190

Molecular formula

C35H34N6O5S2

Molecular weight

682.828000

Exact mass

682.203210

XLogP

4.9689

TPSA

154.0500

HBA / HBD

10 / 3

Rotatable bonds

Heavy atoms / rings

48 / 8

Activity summary

IC50 unknown 60000.00000000 nM
6 activity record(s) imported

InChIKey

YLIXLTMOWMXIPA-UHFFFAOYSA-N

SMILES

O=C(NCCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1cc2ccccc2c(=O)o1

Aliases

BDBM50629737 (preferred) N-[3-[bis[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl]-1-oxoisochromene-3-carboxamide (source_name) BDBM50629737 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O96028	NSD2;KIAA1090;MMSET;TRX5;WHSC1 Histone-lysine N-methyltransferase NSD2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50629737	medium ; target=Histone-lysine N-methyltransferase NSD2
Q96L73	NSD1;ARA267;KMT3B Histone-lysine N-methyltransferase, H3 lysine-36 specific	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50629737	medium ; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q9BZ95	NSD3;WHSC1L1;DC28 Histone-lysine N-methyltransferase NSD3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50629737	medium ; target=Histone-lysine N-methyltransferase NSD3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50629737	Open	-	10.1016/j.ejmech.2023.115440; 10.1016/j.ejmech.2023.115232 PMID: 37182335; 36863225
PubChem	CID137796293	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(NCCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1cc2ccccc2c(=O)o1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064190/BDB064190.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064190/BDB064190.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064190/BDB064190.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064190/BDB064190.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064190/BDB064190.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50629737	IC50	111000 nM	Low	DOI: 10.1016/j.ejmech.2023.115232 PMID: 36863225	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50629737	IC50	111000 nM	Low	DOI: 10.1016/j.ejmech.2023.115440 PMID: 37182335	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50629737	IC50	60000 nM	Low	DOI: 10.1016/j.ejmech.2023.115232 PMID: 36863225	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50629737	IC50	60000 nM	Low	DOI: 10.1016/j.ejmech.2023.115440 PMID: 37182335	1
Histone-lysine N-methyltransferase, H3 lysine-36 specific Q96L73 E3 ligase component	BindingDB:BDBM50629737	IC50	418000 nM	Low	DOI: 10.1016/j.ejmech.2023.115232 PMID: 36863225	1
Histone-lysine N-methyltransferase, H3 lysine-36 specific Q96L73 E3 ligase component	BindingDB:BDBM50629737	IC50	418000 nM	Low	DOI: 10.1016/j.ejmech.2023.115440 PMID: 37182335	1