E3Docker 2.0

BDBM50555100

E3L060496

Internal ID: BDB060496

Activity data available Local docking-ready structure

Dock with Q9BZ95

Structure

/e3_file/ligand_db/generated/BDB060496/BDB060496.sdf

Basic Properties

Compound ID

E3L060496

Internal ID

BDB060496

Molecular formula

C13H12N4O

Molecular weight

240.266000

Exact mass

240.101111

XLogP

2.7435

TPSA

67.6000

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

18 / 3

Activity summary

Kd unknown 300000.00000000 nM
5 activity record(s) imported

InChIKey

JYTPHNOPQGAILG-UHFFFAOYSA-N

SMILES

Cc1noc(C)c1-c1[nH]ncc1-c1ccncc1

Aliases

BDBM50555100 (preferred) 3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole (source_name) BDBM50555100 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q9BZ95	NSD3;WHSC1L1;DC28 Histone-lysine N-methyltransferase NSD3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50555100	medium ; target=Histone-lysine N-methyltransferase NSD3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50555100	Open	-	10.1021/acs.jmedchem.0c01608; 10.7270/Q2HQ444G; 10.1016/j.ejmech.2023.115440; 10.7270/Q2H70MGD PMID: 33226222; 34591474; 37182335; 38805937
PubChem	CID95857692	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1noc(C)c1-c1[nH]ncc1-c1ccncc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060496/BDB060496.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060496/BDB060496.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060496/BDB060496.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060496/BDB060496.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060496/BDB060496.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50555100	Kd	330000 nM	Low	DOI: 10.1016/j.ejmech.2023.115440 PMID: 37182335	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50555100	Kd	300000 nM	Low	DOI: 10.1016/j.ejmech.2023.115440 PMID: 37182335	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50555100	Kd	300000 nM	Low	DOI: 10.1021/acs.jmedchem.0c01608 PMID: 33226222	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50555100	Kd	330000 nM	Low	DOI: 10.7270/Q2H70MGD PMID: 38805937	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50555100	Kd	300000 nM	Low	DOI: 10.7270/Q2HQ444G PMID: 34591474	1