E3Docker 2.0

BDBM50158830

E3L047087

Internal ID: BDB047087

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB047087/BDB047087.sdf

Basic Properties

Compound ID

E3L047087

Internal ID

BDB047087

Molecular formula

C17H20N6O

Molecular weight

324.388000

Exact mass

324.169859

XLogP

2.6362

TPSA

91.7700

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

24 / 3

Activity summary

IC50 unknown 14.00000000 nM
8 activity record(s) imported

InChIKey

KRXWJZIHQRIGSJ-UHFFFAOYSA-N

SMILES

CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O

Aliases

BDBM50158830 (preferred) BDBM50158830 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P29375	KDM5A;JARID1A;RBBP2;RBP2 Lysine-specific demethylase 5A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50158830	medium ; target=Lysine-specific demethylase 5A
P41229	KDM5C;DXS1272E;JARID1C;SMCX;XE169 Lysine-specific demethylase 5C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50158830	medium ; target=Lysine-specific demethylase 5C

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50158830	Open	-	10.1021/acs.jmedchem.5b01758; 10.1016/j.bmcl.2016.06.078; 10.7270/Q2N01BRW PMID: 26710088; 27406798; 34555614

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047087/BDB047087.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047087/BDB047087.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047087/BDB047087.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047087/BDB047087.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047087/BDB047087.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50158830	IC50	15 nM	High	DOI: 10.7270/Q2N01BRW PMID: 34555614	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50158830	IC50	14 nM	High	DOI: 10.1021/acs.jmedchem.5b01758 PMID: 26710088	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50158830	IC50	15 nM	High	DOI: 10.1016/j.bmcl.2016.06.078 PMID: 27406798	2 source records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50158830	EC50	180 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b01758 PMID: 26710088	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM50158830	IC50	66 nM	High	DOI: 10.1016/j.bmcl.2016.06.078 PMID: 27406798	2 source records
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM50158830	IC50	66 nM	High	DOI: 10.7270/Q2N01BRW PMID: 34555614	1