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BDBM191600

E3L007998

Internal ID: BDB007998

Activity data available Local docking-ready structure

Dock with P29375 Dock with P41229 Dock with Q8NHM5 Dock with Q9BY66

Structure

/e3_file/ligand_db/generated/BDB007998/BDB007998.sdf

Basic Properties

Compound ID

E3L007998

Internal ID

BDB007998

Molecular formula

C17H14ClN3O3

Molecular weight

343.770000

Exact mass

343.072369

XLogP

3.5063

TPSA

77.2400

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

24 / 3

Activity summary

IC50 unknown 13.00000000 nM
16 activity record(s) imported

InChIKey

PSOBPHXKKHPWMU-UHFFFAOYSA-N

SMILES

Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1

Aliases

BDBM191600 (preferred) 2-{5-[(4-Chloro-2-Methylphenyl)methoxy]-1h-Pyrazol-1-Yl}pyridine-4-Carboxylic Acid (source_name) BDBM191600 (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:BDBM191600	medium ; target=Lysine-specific demethylase 5A
P41229	KDM5C;DXS1272E;JARID1C;SMCX;XE169 Lysine-specific demethylase 5C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM191600	medium ; target=Lysine-specific demethylase 5C
Q8NHM5	KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2 Lysine-specific demethylase 2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM191600	medium ; target=Lysine-specific demethylase 2B
Q9BY66	KDM5D;HY;HYA;JARID1D;KIAA0234;SMCY Lysine-specific demethylase 5D	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM191600	medium ; target=Lysine-specific demethylase 5D

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM191600	Open	-	10.7270/Q29Z9762; 10.7270/Q2PV6QPC; 10.1021/acs.jmedchem.5b01758; 10.1016/j.bmcl.2018.03.083; 10.7270/Q2N01BRW; 10.1016/j.chembiol.2016.06.006 PMID: 26710088; 29627262; 34555614; 27427228
PubChem	CID74766595	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007998/BDB007998.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007998/BDB007998.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007998/BDB007998.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007998/BDB007998.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007998/BDB007998.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 2B Q8NHM5 E3 ligase component	BindingDB:BDBM191600	IC50	550 nM	Moderate	DOI: 10.7270/Q29Z9762	1
Lysine-specific demethylase 2B Q8NHM5 E3 ligase component	BindingDB:BDBM191600	IC50	630 nM	Moderate	DOI: 10.1016/j.bmcl.2018.03.083 PMID: 29627262	1
Lysine-specific demethylase 2B Q8NHM5 E3 ligase component	BindingDB:BDBM191600	IC50	100 nM	High	DOI: 10.1021/acs.jmedchem.5b01758 PMID: 26710088	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191600	IC50	<100 nM	High	DOI: 10.1021/acs.jmedchem.5b01758 PMID: 26710088	2 source records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191600	IC50	13 nM	High	DOI: 10.7270/Q2PV6QPC	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191600	IC50	5000 nM	Low	DOI: 10.7270/Q2N01BRW PMID: 34555614	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191600	IC50	240 nM	Moderate	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191600	IC50	13 nM	High	DOI: 10.1016/j.bmcl.2018.03.083 PMID: 29627262	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191600	IC50	5000 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191600	IC50	<100 nM	High	DOI: 10.7270/Q29Z9762	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191600	EC50	90 nM	High	DOI: 10.1016/j.bmcl.2018.03.083 PMID: 29627262	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191600	Kd	60 nM	High	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM191600	IC50	17000 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM191600	IC50	800 nM	Moderate	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5D Q9BY66 E3 ligase component	BindingDB:BDBM191600	IC50	11000 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1