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BDBM50106497

E3L045884

Internal ID: BDB045884

Activity data available Local docking-ready structure

Dock with O96028 Dock with Q96L73 Dock with Q9BZ95

Structure

/e3_file/ligand_db/generated/BDB045884/BDB045884.sdf

Basic Properties

Compound ID

E3L045884

Internal ID

BDB045884

Molecular formula

C15H16ClN3O3

Molecular weight

321.764000

Exact mass

321.088019

XLogP

2.3339

TPSA

78.1800

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

22 / 3

Activity summary

IC50 unknown 110.00000000 nM
11 activity record(s) imported

InChIKey

DWRQCWWWWDTWHB-UHFFFAOYSA-N

SMILES

Oc1c(Cl)c(N=CCN2CCOCC2)c(O)c2ncccc12

Aliases

BDBM50106497 (preferred) 6-Chloro-7-(2-morpholin-4-yl-ethylamino)-quinoline-5,8-dione (source_name) BDBM50106497 (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:BDBM50106497	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:BDBM50106497	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:BDBM50106497	medium ; target=Histone-lysine N-methyltransferase NSD3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50106497	Open	-	10.1021/acs.jmedchem.2c01920; 10.1021/acs.jmedchem.3c00948; 10.1016/j.ejmech.2023.115440; 10.7270/Q2H70MGD PMID: 36642961; 37578463; 37182335; 38805937
PubChem	CID136110904	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Oc1c(Cl)c(N=CCN2CCOCC2)c(O)c2ncccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045884/BDB045884.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045884/BDB045884.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045884/BDB045884.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045884/BDB045884.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045884/BDB045884.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50106497	IC50	170 nM	Moderate	DOI: 10.1021/acs.jmedchem.3c00948 PMID: 37578463	2 source records
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50106497	IC50	170 nM	Moderate	DOI: 10.1021/acs.jmedchem.2c01920 PMID: 36642961	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50106497	IC50	110 nM	Moderate	DOI: 10.1021/acs.jmedchem.3c00948 PMID: 37578463	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50106497	IC50	230 nM	Moderate	DOI: 10.1021/acs.jmedchem.2c01920 PMID: 36642961	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50106497	IC50	170 nM	Moderate	DOI: 10.1016/j.ejmech.2023.115440 PMID: 37182335	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50106497	IC50	260 nM	Moderate	DOI: 10.1016/j.ejmech.2023.115440 PMID: 37182335	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50106497	IC50	340 nM	Moderate	DOI: 10.1021/acs.jmedchem.2c01920 PMID: 36642961	1
Histone-lysine N-methyltransferase, H3 lysine-36 specific Q96L73 E3 ligase component	BindingDB:BDBM50106497	IC50	150 nM	Moderate	DOI: 10.1021/acs.jmedchem.2c01920 PMID: 36642961	1
Histone-lysine N-methyltransferase, H3 lysine-36 specific Q96L73 E3 ligase component	BindingDB:BDBM50106497	IC50	110 nM	Moderate	DOI: 10.7270/Q2H70MGD PMID: 38805937	1
Histone-lysine N-methyltransferase, H3 lysine-36 specific Q96L73 E3 ligase component	BindingDB:BDBM50106497	IC50	110 nM	Moderate	DOI: 10.1016/j.ejmech.2023.115440 PMID: 37182335	1