E3Docker 2.0

Eed226

E3L010860

Internal ID: BDB010860

Activity data available Local docking-ready structure

Dock with O14965 Dock with O75530 Dock with O96028 Dock with P51617 Dock with P61964 Dock with Q03164 Dock with Q09028 Dock with Q15291 Dock with Q96L73 Dock with Q9BQA1 Dock with Q9BZ95

Structure

/e3_file/ligand_db/generated/BDB010860/BDB010860.sdf

Basic Properties

Compound ID

E3L010860

Internal ID

BDB010860

Molecular formula

C17H15N5O3S

Molecular weight

369.406000

Exact mass

369.089560

XLogP

2.3999

TPSA

102.3900

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

26 / 4

Activity summary

IC50 unknown 12.00000000 nM
32 activity record(s) imported

InChIKey

DYIRSNMPIZZNBK-UHFFFAOYSA-N

SMILES

CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1

Aliases

BDBM225230 (preferred) Eed226 (source_name) BDBM225230 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O14965	AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6 Aurora kinase A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM225230	medium ; target=Aurora kinase A
O75530	EED Polycomb protein EED	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM225230	medium ; target=Polycomb protein EED; Histone-lysine N-methyltransferase EZH2
O96028	NSD2;KIAA1090;MMSET;TRX5;WHSC1 Histone-lysine N-methyltransferase NSD2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM225230	medium ; target=Histone-lysine N-methyltransferase NSD2
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM225230	medium ; target=Interleukin-1 receptor-associated kinase 1
P61964	WDR5;BIG3 WD repeat-containing protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM225230	medium ; target=WD repeat-containing protein 5
Q03164	KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1 Histone-lysine N-methyltransferase 2A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM225230	medium ; target=WD repeat-containing protein 5
Q09028	RBBP4;RBAP48 Histone-binding protein RBBP4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM225230	medium ; target=Histone-lysine N-methyltransferase EZH2; Polycomb protein EED
Q15291	RBBP5;RBQ3 Retinoblastoma-binding protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM225230	medium ; target=WD repeat-containing protein 5
Q96L73	NSD1;ARA267;KMT3B Histone-lysine N-methyltransferase, H3 lysine-36 specific	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM225230	medium ; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q9BQA1	WDR77;MEP50;WD45;HKMT1069;Nbla10071 Methylosome protein WDR77	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM225230	medium ; target=Protein arginine N-methyltransferase 5
Q9BZ95	NSD3;WHSC1L1;DC28 Histone-lysine N-methyltransferase NSD3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM225230	medium ; target=Histone-lysine N-methyltransferase NSD3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM225230	Open	-	10.1038/nchembio.2304; 10.1021/acs.jmedchem.6b01576; 10.1021/acs.jmedchem.0c00479; 10.1021/acs.jmedchem.0c01344; 10.1021/acs.jmedchem.1c01059; 10.7270/Q2DN4921; 10.7270/Q2X352PQ; 10.1016/j.ejmech.2023.115101; 10.1016/j.ejmech.2017.04.047; 10.7270/Q2GX4FP4 PMID: 28135235; 28092155; 32580550; 33283516; 34613724; 35093670; 32871345; 36724635; 28478342
PubChem	CID123132228	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB010860/BDB010860.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB010860/BDB010860.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB010860/BDB010860.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB010860/BDB010860.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB010860/BDB010860.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM225230	IC50	>10000 nM	Low	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM225230	IC50	104 nM	Moderate	DOI: 10.7270/Q2GX4FP4	1
Histone-lysine N-methyltransferase EZH2 Q09028 E3 ligase component	BindingDB:BDBM225230	IC50	104 nM	Moderate	DOI: 10.7270/Q2GX4FP4	1
Histone-lysine N-methyltransferase EZH2 O75530 E3 ligase component	BindingDB:BDBM225230	Kd	114 nM	Moderate	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM225230	IC50	>100000 nM	Low	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM225230	IC50	>100000 nM	Low	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Histone-lysine N-methyltransferase, H3 lysine-36 specific Q96L73 E3 ligase component	BindingDB:BDBM225230	IC50	>100000 nM	Low	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM225230	IC50	>10000 nM	Low	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	IC50	12 nM	High	DOI: 10.1021/acs.jmedchem.1c01059 PMID: 34613724	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	IC50	220 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b01576 PMID: 28092155	2 source records
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	IC50	54 nM	High	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	IC50	45 nM	High	DOI: 10.7270/Q2DN4921 PMID: 35093670	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	IC50	18 nM	High	DOI: 10.1021/acs.jmedchem.0c00479 PMID: 32580550	1
Polycomb protein EED Q09028 E3 ligase component	BindingDB:BDBM225230	IC50	50 nM	High	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	IC50	20 nM	High	DOI: 10.7270/Q2DN4921 PMID: 35093670	1
Polycomb protein EED Q09028 E3 ligase component	BindingDB:BDBM225230	IC50	23 nM	High	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	IC50	30 nM	High	DOI: 10.1016/j.ejmech.2023.115101 PMID: 36724635	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	IC50	50 nM	High	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	IC50	20 nM	High	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	IC50	45 nM	High	DOI: 10.1021/acs.jmedchem.0c01344 PMID: 33283516	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	IC50	23 nM	High	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Polycomb protein EED Q09028 E3 ligase component	BindingDB:BDBM225230	IC50	54 nM	High	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Polycomb protein EED Q09028 E3 ligase component	BindingDB:BDBM225230	IC50	20 nM	High	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	IC50	23 nM	High	DOI: 10.1021/acs.jmedchem.0c01344 PMID: 33283516	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	IC50	45 nM	High	DOI: 10.7270/Q2X352PQ PMID: 32871345	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	Kd	82 nM	High	DOI: 10.1016/j.ejmech.2017.04.047 PMID: 28478342	1
Polycomb protein EED O75530 E3 ligase component	BindingDB:BDBM225230	Kd	82 nM	High	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
Protein arginine N-methyltransferase 5 Q9BQA1 E3 ligase component	BindingDB:BDBM225230	IC50	>100000 nM	Low	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
WD repeat-containing protein 5 Q15291 E3 ligase component	BindingDB:BDBM225230	IC50	>100000 nM	Low	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
WD repeat-containing protein 5 Q03164 E3 ligase component	BindingDB:BDBM225230	IC50	>100000 nM	Low	DOI: 10.1038/nchembio.2304 PMID: 28135235	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM225230	IC50	>100000 nM	Low	DOI: 10.1038/nchembio.2304 PMID: 28135235	1