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BDBM50598859

E3L062328

Internal ID: BDB062328

Activity data available Local docking-ready structure

Dock with O96028

Structure

/e3_file/ligand_db/generated/BDB062328/BDB062328.sdf

Basic Properties

Compound ID

E3L062328

Internal ID

BDB062328

Molecular formula

C24H21N5O4

Molecular weight

443.463000

Exact mass

443.159354

XLogP

2.8646

TPSA

113.5200

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

33 / 5

Activity summary

IC50 unknown 1.20000000 nM
15 activity record(s) imported

InChIKey

KOZGEDUWAQFVAV-UHFFFAOYSA-N

SMILES

O=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccncn4)cc3)C3CC3)ccc2N1

Aliases

BDBM50598859 (preferred) N-cyclopropyl-3-oxo-N-(4-(pyrimidin-4-ylcarbamoyl)benzyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxamide (source_name) BDBM50598859 (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:BDBM50598859	medium ; target=Histone-lysine N-methyltransferase NSD2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50598859	Open	-	10.1021/acs.jmedchem.2c01920; 10.7270/Q2833XMH; 10.7270/Q2377FBG; 10.7270/Q2MS3ZG4; 10.7270/Q2V98D3T; 10.1021/acs.jmedchem.3c00948; 10.1016/j.ejmech.2023.115232; 10.7270/Q2V129DK; 10.7270/Q2H70MGD PMID: 36642961; 38748070; 38412693; 39230932; 35895319; 37578463; 36863225; 38687638; 38805937
PubChem	CID146676966	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccncn4)cc3)C3CC3)ccc2N1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062328/BDB062328.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062328/BDB062328.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB062328/BDB062328.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062328/BDB062328.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB062328/BDB062328.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	IC50	104 nM	Moderate	DOI: 10.7270/Q2MS3ZG4 PMID: 39230932	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	IC50	104 nM	Moderate	DOI: 10.1021/acs.jmedchem.2c01920 PMID: 36642961	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	IC50	91000 nM	Low	DOI: 10.7270/Q2377FBG PMID: 38412693	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	IC50	1.2 nM	Very high	DOI: 10.7270/Q2833XMH PMID: 38748070	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	IC50	104 nM	Moderate	DOI: 10.7270/Q2833XMH PMID: 38748070	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	Kd	91 nM	High	DOI: 10.1021/acs.jmedchem.3c00948 PMID: 37578463	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	Kd	91 nM	High	DOI: 10.1021/acs.jmedchem.2c01920 PMID: 36642961	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	Kd	91 nM	High	DOI: 10.7270/Q2H70MGD PMID: 38805937	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	Kd	500 nM	Moderate	DOI: 10.7270/Q2V98D3T PMID: 35895319	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	Kd	91 nM	High	DOI: 10.7270/Q2V129DK PMID: 38687638	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	Kd	91 nM	High	DOI: 10.1016/j.ejmech.2023.115232 PMID: 36863225	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	Kd	91 nM	High	DOI: 10.7270/Q2833XMH PMID: 38748070	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	Kd	10 nM	Very high	DOI: 10.1021/acs.jmedchem.3c00948 PMID: 37578463	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	Kd	91 nM	High	DOI: 10.7270/Q2V98D3T PMID: 35895319	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50598859	Kd	91 nM	High	DOI: 10.7270/Q2MS3ZG4 PMID: 39230932	1