E3Docker 2.0

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BDBM50590375

E3L061948

Internal ID: BDB061948

Activity data available Local docking-ready structure

Dock with O14686 Dock with O96028 Dock with Q03164 Dock with Q8NEZ4 Dock with Q96L73 Dock with Q9BZ95

Structure

/e3_file/ligand_db/generated/BDB061948/BDB061948.sdf

Basic Properties

Compound ID

E3L061948

Internal ID

BDB061948

Molecular formula

C26H34BrN3O4

Molecular weight

532.479000

Exact mass

531.173269

XLogP

4.6005

TPSA

83.6600

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

IC50 unknown 1.00000000 nM
8 activity record(s) imported

InChIKey

CHJLMVBYELJCLC-UHFFFAOYSA-N

SMILES

Cc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2C)OC(C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1

Aliases

BDBM50590375 (preferred) 7-bromo-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (source_name) BDBM50590375 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O14686	KMT2D;ALR;MLL2;MLL4 Histone-lysine N-methyltransferase 2D	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50590375	medium ; target=Histone-lysine N-methyltransferase 2D
O96028	NSD2;KIAA1090;MMSET;TRX5;WHSC1 Histone-lysine N-methyltransferase NSD2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50590375	medium ; target=Histone-lysine N-methyltransferase NSD2
Q03164	KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1 Histone-lysine N-methyltransferase 2A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50590375	medium ; target=Histone-lysine N-methyltransferase 2A
Q8NEZ4	KMT2C;HALR;KIAA1506;MLL3 Histone-lysine N-methyltransferase 2C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50590375	medium ; target=Histone-lysine N-methyltransferase 2C
Q96L73	NSD1;ARA267;KMT3B Histone-lysine N-methyltransferase, H3 lysine-36 specific	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50590375	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:BDBM50590375	medium ; target=Histone-lysine N-methyltransferase NSD3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50590375	Open	-	10.7270/Q23J3JQ7 PMID: 28741798
PubChem	CID126482032	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(C)c(CNC(=O)c2cc(Br)c3c(c2C)OC(C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061948/BDB061948.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061948/BDB061948.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061948/BDB061948.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061948/BDB061948.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061948/BDB061948.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM50590375	IC50	1 nM	Very high	DOI: 10.7270/Q23J3JQ7 PMID: 28741798	1
Histone-lysine N-methyltransferase 2C Q8NEZ4 E3 ligase component	BindingDB:BDBM50590375	IC50	1 nM	Very high	DOI: 10.7270/Q23J3JQ7 PMID: 28741798	1
Histone-lysine N-methyltransferase 2D O14686 E3 ligase component	BindingDB:BDBM50590375	IC50	1 nM	Very high	DOI: 10.7270/Q23J3JQ7 PMID: 28741798	1
Histone-lysine N-methyltransferase NSD2 O96028 E3 ligase component	BindingDB:BDBM50590375	IC50	1 nM	Very high	DOI: 10.7270/Q23J3JQ7 PMID: 28741798	3 source records
Histone-lysine N-methyltransferase NSD3 Q9BZ95 E3 ligase component	BindingDB:BDBM50590375	IC50	1 nM	Very high	DOI: 10.7270/Q23J3JQ7 PMID: 28741798	1
Histone-lysine N-methyltransferase, H3 lysine-36 specific Q96L73 E3 ligase component	BindingDB:BDBM50590375	IC50	1 nM	Very high	DOI: 10.7270/Q23J3JQ7 PMID: 28741798	1