E3Docker 2.0

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BDBM525612

E3L022515

Internal ID: BDB022515

Activity data available Local docking-ready structure

Dock with P61964 Dock with Q03164 Dock with Q15291 Dock with Q969U6

Structure

/e3_file/ligand_db/generated/BDB022515/BDB022515.sdf

Basic Properties

Compound ID

E3L022515

Internal ID

BDB022515

Molecular formula

C29H30F5N5O3

Molecular weight

591.581000

Exact mass

591.226881

XLogP

4.1752

TPSA

80.9100

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

42 / 5

Activity summary

Kd unknown 20.00000000 nM
8 activity record(s) imported

InChIKey

JYVWWLIWJLNTAD-UHFFFAOYSA-N

SMILES

CN1CCN(c2cc(F)c(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1

Aliases

BDBM525612 (preferred) N-[4-fluoro-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM525612 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P61964	WDR5;BIG3 WD repeat-containing protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM525612	medium ; target=WD repeat-containing protein 5; Histone-lysine N-methyltransferase 2A
Q03164	KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1 Histone-lysine N-methyltransferase 2A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM525612	medium ; target=Histone-lysine N-methyltransferase 2A
Q15291	RBBP5;RBQ3 Retinoblastoma-binding protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM525612	medium ; target=Histone-lysine N-methyltransferase 2A
Q969U6	FBXW5;FBW5;PP3971 F-box/WD repeat-containing protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM525612	medium ; target=Histone-lysine N-methyltransferase 2A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM525612	Open	-	10.7270/Q2C53Q0K; 10.7270/Q27W6GD6
PubChem	CID138541729	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN1CCN(c2cc(F)c(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022515/BDB022515.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022515/BDB022515.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022515/BDB022515.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB022515/BDB022515.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB022515/BDB022515.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase 2A Q15291 E3 ligase component	BindingDB:BDBM525612	IC50	15700 nM	Low	DOI: 10.7270/Q2C53Q0K	1
Histone-lysine N-methyltransferase 2A Q969U6 E3 ligase component	BindingDB:BDBM525612	IC50	15700 nM	Low	DOI: 10.7270/Q27W6GD6	1
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM525612	IC50	15700 nM	Low	DOI: 10.7270/Q2C53Q0K	1
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM525612	IC50	15700 nM	Low	DOI: 10.7270/Q27W6GD6	1
Histone-lysine N-methyltransferase 2A Q15291 E3 ligase component	BindingDB:BDBM525612	IC50	15700 nM	Low	DOI: 10.7270/Q27W6GD6	1
Histone-lysine N-methyltransferase 2A P61964 E3 ligase component	BindingDB:BDBM525612	IC50	15700 nM	Low	DOI: 10.7270/Q2C53Q0K	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM525612	Kd	20 nM	High	DOI: 10.7270/Q2C53Q0K	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM525612	Kd	20 nM	High	DOI: 10.7270/Q27W6GD6	1