E3Docker 2.0

BDBM191602

E3L008000

Internal ID: BDB008000

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB008000/BDB008000.sdf

Basic Properties

Compound ID

E3L008000

Internal ID

BDB008000

Molecular formula

C14H12N4O2

Molecular weight

268.276000

Exact mass

268.096026

XLogP

2.4101

TPSA

80.0400

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

20 / 3

Activity summary

IC50 < 100.00000000 nM
8 activity record(s) imported

InChIKey

RBGNHCYGFBRIRO-UHFFFAOYSA-N

SMILES

Cn1cc(Nc2cnccc2C(=O)O)c2cccnc21

Aliases

BDBM191602 (preferred) 3-[(1-Methyl-1h-Pyrrolo[2,3-B]pyridin-3-Yl)amino]pyridine-4-Carboxylic Acid (source_name) BDBM191602 (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:BDBM191602	medium ; target=Lysine-specific demethylase 5A
P41229	KDM5C;DXS1272E;JARID1C;SMCX;XE169 Lysine-specific demethylase 5C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM191602	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:BDBM191602	medium ; target=Lysine-specific demethylase 5D

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM191602	Open	-	10.7270/Q2571FBT; 10.7270/Q2N01BRW; 10.1016/j.chembiol.2016.06.006 PMID: 34555614; 27427228
PubChem	CID76283751	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cn1cc(Nc2cnccc2C(=O)O)c2cccnc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008000/BDB008000.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008000/BDB008000.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008000/BDB008000.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008000/BDB008000.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008000/BDB008000.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191602	IC50	6000 nM	Low	DOI: 10.7270/Q2N01BRW PMID: 34555614	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191602	IC50	700 nM	Moderate	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191602	IC50	6000 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191602	IC50	<100 nM	High	DOI: 10.7270/Q2571FBT	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191602	Kd	450 nM	Moderate	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM191602	IC50	19000 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM191602	IC50	1400 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5D Q9BY66 E3 ligase component	BindingDB:BDBM191602	IC50	22000 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1