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Oicr-9429

E3L047155

Internal ID: BDB047155

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/BDB047155/BDB047155.sdf

Basic Properties

Compound ID

E3L047155

Internal ID

BDB047155

Molecular formula

C29H32F3N5O3

Molecular weight

555.601000

Exact mass

555.245725

XLogP

3.8970

TPSA

80.9100

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

40 / 5

Activity summary

Ki unknown 1.20000000 nM
17 activity record(s) imported

InChIKey

DJOVLOYCGXNVPI-UHFFFAOYSA-N

SMILES

CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1

Aliases

BDBM50164794 (preferred) Oicr-9429 (source_name) BDBM50164794 (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:BDBM50164794	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:BDBM50164794	medium ; target=Histone-lysine N-methyltransferase 2A
Q15291	RBBP5;RBQ3 Retinoblastoma-binding protein 5	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50164794	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:BDBM50164794	medium ; target=Histone-lysine N-methyltransferase 2A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50164794	Open	-	10.1021/acs.jmedchem.3c01529; 10.1039/d3md00605k; 10.7270/Q2C53Q0K; 10.7270/Q27W6GD6; 10.7270/Q2TH8SFM; 10.1021/acs.jmedchem.5b01630; 10.1016/j.ejmech.2016.04.032; 10.7270/Q2JQ153M; 10.7270/Q2P273W2 PMID: 38085679; 38389889; 26167872; 26958703; 27116709; 35436124; 31400120
PubChem	CID91623360	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)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/BDB047155/BDB047155.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047155/BDB047155.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047155/BDB047155.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047155/BDB047155.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047155/BDB047155.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone-lysine N-methyltransferase 2A Q15291 E3 ligase component	BindingDB:BDBM50164794	IC50	9500 nM	Low	DOI: 10.7270/Q27W6GD6	1
Histone-lysine N-methyltransferase 2A Q969U6 E3 ligase component	BindingDB:BDBM50164794	IC50	9500 nM	Low	DOI: 10.7270/Q27W6GD6	1
Histone-lysine N-methyltransferase 2A P61964 E3 ligase component	BindingDB:BDBM50164794	IC50	9500 nM	Low	DOI: 10.7270/Q2C53Q0K	1
Histone-lysine N-methyltransferase 2A Q15291 E3 ligase component	BindingDB:BDBM50164794	IC50	9500 nM	Low	DOI: 10.7270/Q2C53Q0K	1
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM50164794	IC50	9500 nM	Low	DOI: 10.7270/Q27W6GD6	1
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM50164794	IC50	9500 nM	Low	DOI: 10.7270/Q2C53Q0K	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164794	Kd	30 nM	High	DOI: 10.7270/Q2JQ153M PMID: 35436124	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164794	Kd	36 nM	High	DOI: 10.7270/Q2C53Q0K	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164794	Kd	93 nM	High	DOI: 10.7270/Q2P273W2 PMID: 31400120	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164794	Kd	30 nM	High	DOI: 10.1021/acs.jmedchem.5b01630 PMID: 26958703	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164794	Kd	93 nM	High	DOI: 10.1016/j.ejmech.2016.04.032 PMID: 27116709	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164794	Kd	36 nM	High	DOI: 10.7270/Q27W6GD6	2 source records
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164794	Kd	93 nM	High	DOI: 10.7270/Q2TH8SFM PMID: 26167872	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164794	Ki	30 nM	High	DOI: 10.1021/acs.jmedchem.3c01529 PMID: 38085679	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164794	Ki	>40000 nM	Low	DOI: 10.1039/d3md00605k PMID: 38389889	1
WD repeat-containing protein 5 P61964 E3 ligase component	BindingDB:BDBM50164794	Ki	1.2 nM	Very high	DOI: 10.1039/d3md00605k PMID: 38389889	1