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BDBM50179360

E3L047691

Internal ID: BDB047691

Activity data available Local docking-ready structure

Dock with O96028 Dock with Q96L73 Dock with Q9BZ95

Structure

/e3_file/ligand_db/generated/BDB047691/BDB047691.sdf

Basic Properties

Compound ID

E3L047691

Internal ID

BDB047691

Molecular formula

C51H40N6O23S6

Molecular weight

1297.302000

Exact mass

1296.046908

XLogP

4.5324

TPSA

485.7300

HBA / HBD

17 / 6

Rotatable bonds

Heavy atoms / rings

86 / 8

Activity summary

IC50 unknown 12000.00000000 nM
3 activity record(s) imported

InChIKey

VTCUUTNDNRAQSK-NCNWUEASSA-N

SMILES

CC1=CCC(C(=O)/N=C2\CC=C(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c32)=C/C1=N/C(=O)C1=CC=C/C(=N\C(=O)/N=C2\C=CC=C(C(=O)/N=C3/CC(C(=O)/N=C4\CC=C(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c54)=CC=C3C)C2)C1

Aliases

BDBM50179360 (preferred) BDBM50179360 (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:BDBM50179360	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:BDBM50179360	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:BDBM50179360	medium ; target=Histone-lysine N-methyltransferase NSD3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50179360	Open	-	10.1016/j.ejmech.2023.115440 PMID: 37182335

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC1=CCC(C(=O)/N=C2\CC=C(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c32)=C/C1=N/C(=O)C1=CC=C/C(=N\C(=O)/N=C2\C=CC=C(C(=O)/N=C3/CC(C(=O)/N=C4\CC=C(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c54)=CC=C3C)C2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047691/BDB047691.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047691/BDB047691.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047691/BDB047691.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047691/BDB047691.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047691/BDB047691.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50179360	IC50	21000 nM	Low	DOI: 10.1016/j.ejmech.2023.115440 PMID: 37182335	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50179360	IC50	12000 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:BDBM50179360	IC50	16000 nM	Low	DOI: 10.1016/j.ejmech.2023.115440 PMID: 37182335	1