E3Docker 2.0

BDBM525585

E3L022488

Internal ID: BDB022488

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB022488/BDB022488.sdf

Basic Properties

Compound ID

E3L022488

Internal ID

BDB022488

Molecular formula

C35H43F4N5O5

Molecular weight

689.751000

Exact mass

689.320032

XLogP

6.1312

TPSA

116.0000

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

49 / 4

Activity summary

Kd unknown 11.00000000 nM
4 activity record(s) imported

InChIKey

YOZWQAYOZCWKIG-UHFFFAOYSA-N

SMILES

COCOc1cc(F)c(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2)cc1C(=O)NC(C)(C)CC(C)(C)C

Aliases

BDBM525585 (preferred) BDBM525585 (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:BDBM525585	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:BDBM525585	medium ; target=Histone-lysine N-methyltransferase 2A
Q15291	RBBP5;RBQ3 Retinoblastoma-binding protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM525585	medium ; target=Histone-lysine N-methyltransferase 2A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM525585	Open	-	10.7270/Q2C53Q0K

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCOc1cc(F)c(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2)cc1C(=O)NC(C)(C)CC(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022488/BDB022488.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022488/BDB022488.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022488/BDB022488.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB022488/BDB022488.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB022488/BDB022488.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase 2A Q15291 E3 ligase component	BindingDB:BDBM525585	IC50	966 nM	Moderate	DOI: 10.7270/Q2C53Q0K	1
Histone-lysine N-methyltransferase 2A P61964 E3 ligase component	BindingDB:BDBM525585	IC50	966 nM	Moderate	DOI: 10.7270/Q2C53Q0K	1
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM525585	IC50	966 nM	Moderate	DOI: 10.7270/Q2C53Q0K	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM525585	Kd	11 nM	High	DOI: 10.7270/Q2C53Q0K	1