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BDBM552953

E3L025621

Internal ID: BDB025621

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/BDB025621/BDB025621.sdf

Basic Properties

Compound ID

E3L025621

Internal ID

BDB025621

Molecular formula

C28H31F4N7O3

Molecular weight

589.594000

Exact mass

589.242451

XLogP

3.6075

TPSA

106.6900

HBA / HBD

8 / 2

Rotatable bonds

Heavy atoms / rings

42 / 5

Activity summary

Kd unknown 0.30000000 nM
9 activity record(s) imported

InChIKey

CMLDSGMHBCTTQH-CALCHBBNSA-N

SMILES

C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C

Aliases

BDBM552953 (preferred) N-[4-Fluoro-5-[2-(morpholin-4-yl)pyrimidin-5-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide (source_name) BDBM552953 (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:BDBM552953	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:BDBM552953	medium ; target=Histone-lysine N-methyltransferase 2A
Q15291	RBBP5;RBQ3 Retinoblastoma-binding protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM552953	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:BDBM552953	medium ; target=Histone-lysine N-methyltransferase 2A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM552953	Open	-	10.7270/Q27W6GD6
PubChem	CID138542049	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB025621/BDB025621.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB025621/BDB025621.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB025621/BDB025621.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB025621/BDB025621.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB025621/BDB025621.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM552953	IC50	43 nM	High	DOI: 10.7270/Q27W6GD6	2 source records
Histone-lysine N-methyltransferase 2A Q969U6 E3 ligase component	BindingDB:BDBM552953	IC50	43 nM	High	DOI: 10.7270/Q27W6GD6	2 source records
Histone-lysine N-methyltransferase 2A Q15291 E3 ligase component	BindingDB:BDBM552953	IC50	43 nM	High	DOI: 10.7270/Q27W6GD6	2 source records
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM552953	Kd	<0.5 nM	Very high	DOI: 10.7270/Q27W6GD6	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM552953	Kd	0.323 nM	Very high	DOI: 10.7270/Q27W6GD6	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM552953	Kd	0.3 nM	Very high	DOI: 10.7270/Q27W6GD6	1