E3Docker 2.0

BDBM191596

E3L007994

Internal ID: BDB007994

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB007994/BDB007994.sdf

Basic Properties

Compound ID

E3L007994

Internal ID

BDB007994

Molecular formula

C11H12N4O

Molecular weight

216.244000

Exact mass

216.101111

XLogP

1.3261

TPSA

73.9500

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

16 / 2

Activity summary

IC50 unknown 9.30000000 nM
11 activity record(s) imported

InChIKey

UHVUUCAAVHIPKM-UHFFFAOYSA-N

SMILES

Cc1[nH]c2c(C#N)cnn2c(=O)c1C(C)C

Aliases

BDBM191596 (preferred) BDBM191596 (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:BDBM191596	medium ; target=Lysine-specific demethylase 5A
P41229	KDM5C;DXS1272E;JARID1C;SMCX;XE169 Lysine-specific demethylase 5C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM191596	medium ; target=Lysine-specific demethylase 5C
Q9BY66	KDM5D;HY;HYA;JARID1D;KIAA0234;SMCY Lysine-specific demethylase 5D	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM191596	medium ; target=Lysine-specific demethylase 5D

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM191596	Open	-	10.1016/j.bmcl.2016.06.078; 10.1016/j.bmcl.2016.07.026; 10.1016/j.chembiol.2016.06.006 PMID: 27406798; 27476424; 27427228

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1[nH]c2c(C#N)cnn2c(=O)c1C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007994/BDB007994.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007994/BDB007994.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007994/BDB007994.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007994/BDB007994.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007994/BDB007994.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191596	IC50	9.3 nM	Very high	DOI: 10.1016/j.bmcl.2016.06.078 PMID: 27406798	2 source records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191596	IC50	1500 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191596	IC50	490 nM	Moderate	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191596	IC50	24 nM	High	DOI: 10.1016/j.bmcl.2016.07.026 PMID: 27476424	2 source records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191596	Kd	27 nM	High	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM191596	IC50	1330 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM191596	IC50	6000 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM191596	IC50	1800 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5D Q9BY66 E3 ligase component	BindingDB:BDBM191596	IC50	6000 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1