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BDBM191597

E3L007995

Internal ID: BDB007995

Activity data available Local docking-ready structure

Dock with P29375 Dock with P41229 Dock with Q9BY66

Structure

/e3_file/ligand_db/generated/BDB007995/BDB007995.sdf

Basic Properties

Compound ID

E3L007995

Internal ID

BDB007995

Molecular formula

C20H20F3N5O2

Molecular weight

419.407000

Exact mass

419.156910

XLogP

3.7433

TPSA

83.2800

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

30 / 4

Activity summary

Kd unknown 46.00000000 nM
8 activity record(s) imported

InChIKey

QVELLOOBNULIGQ-UHFFFAOYSA-N

SMILES

O=C(O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12

Aliases

BDBM191597 (preferred) 3-({1-[2-(4,4-Difluoropiperidin-1-Yl)ethyl]-5-Fluoro-1h-Indazol-3-Yl}amino)pyridine-4-Carboxylic Acid (source_name) BDBM191597 (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:BDBM191597	medium ; target=Lysine-specific demethylase 5A
P41229	KDM5C;DXS1272E;JARID1C;SMCX;XE169 Lysine-specific demethylase 5C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM191597	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:BDBM191597	medium ; target=Lysine-specific demethylase 5D

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM191597	Open	-	10.7270/Q2571FBT; 10.1016/j.chembiol.2016.06.006 PMID: 27427228
PubChem	CID90216621	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(O)c1ccncc1Nc1nn(CCN2CCC(F)(F)CC2)c2ccc(F)cc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007995/BDB007995.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007995/BDB007995.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007995/BDB007995.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007995/BDB007995.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007995/BDB007995.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191597	IC50	<100 nM	High	DOI: 10.7270/Q2571FBT	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191597	IC50	74 nM	High	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191597	IC50	1100 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191597	Kd	46 nM	High	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM191597	IC50	180 nM	Moderate	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM191597	IC50	1400 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM191597	IC50	3200 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5D Q9BY66 E3 ligase component	BindingDB:BDBM191597	IC50	2700 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1