E3Docker 2.0

Pf-03882845

E3L052627

Internal ID: BDB052627

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB052627/BDB052627.sdf

Basic Properties

Compound ID

E3L052627

Internal ID

BDB052627

Molecular formula

C24H22ClN3O2

Molecular weight

419.912000

Exact mass

419.140055

XLogP

5.2554

TPSA

76.6900

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

30 / 5

Activity summary

IC50 unknown 3200.00000000 nM
3 activity record(s) imported

InChIKey

XNULRSOGWPFPBL-REWPJTCUSA-N

SMILES

N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl

Aliases

BDBM50324210 (preferred) Pf-03882845 (source_name) BDBM50324210 (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:BDBM50324210	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:BDBM50324210	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:BDBM50324210	medium ; target=Histone-lysine N-methyltransferase NSD3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50324210	Open	-	10.1016/j.ejmech.2023.115440 PMID: 37182335
PubChem	CID46871935	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	N#Cc1ccc(N2N=C3c4ccc(C(=O)O)cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1Cl	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052627/BDB052627.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052627/BDB052627.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052627/BDB052627.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052627/BDB052627.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052627/BDB052627.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50324210	IC50	7600 nM	Low	DOI: 10.1016/j.ejmech.2023.115440 PMID: 37182335	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50324210	IC50	3200 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:BDBM50324210	IC50	12000 nM	Low	DOI: 10.1016/j.ejmech.2023.115440 PMID: 37182335	1