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BDBM525628

E3L022530

Internal ID: BDB022530

Activity data available Local docking-ready structure

Dock with P61964 Dock with Q03164 Dock with Q15291

Structure

/e3_file/ligand_db/generated/BDB022530/BDB022530.sdf

Basic Properties

Compound ID

E3L022530

Internal ID

BDB022530

Molecular formula

C33H37F4N5O3

Molecular weight

627.683000

Exact mass

627.283253

XLogP

6.0434

TPSA

97.5400

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

45 / 5

Activity summary

Kd unknown 0.95000000 nM
4 activity record(s) imported

InChIKey

YFITWOOGOWMDIU-BGYRXZFFSA-N

SMILES

C[C@@H]1CN(c2ccc(-c3cc(C(=O)NC4CCCCC4)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C

Aliases

BDBM525628 (preferred) N-[5-[5-(cyclohexylcarbamoyl)-2-fluorophenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (source_name) BDBM525628 (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:BDBM525628	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:BDBM525628	medium ; target=Histone-lysine N-methyltransferase 2A
Q15291	RBBP5;RBQ3 Retinoblastoma-binding protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM525628	medium ; target=Histone-lysine N-methyltransferase 2A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM525628	Open	-	10.7270/Q2C53Q0K
PubChem	CID138558063	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1CN(c2ccc(-c3cc(C(=O)NC4CCCCC4)ccc3F)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/BDB022530/BDB022530.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022530/BDB022530.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022530/BDB022530.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB022530/BDB022530.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB022530/BDB022530.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM525628	IC50	290 nM	Moderate	DOI: 10.7270/Q2C53Q0K	1
Histone-lysine N-methyltransferase 2A Q15291 E3 ligase component	BindingDB:BDBM525628	IC50	290 nM	Moderate	DOI: 10.7270/Q2C53Q0K	1
Histone-lysine N-methyltransferase 2A P61964 E3 ligase component	BindingDB:BDBM525628	IC50	290 nM	Moderate	DOI: 10.7270/Q2C53Q0K	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM525628	Kd	0.95 nM	Very high	DOI: 10.7270/Q2C53Q0K	1