E3Docker 2.0

BDBM191604

E3L008002

Internal ID: BDB008002

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB008002/BDB008002.sdf

Basic Properties

Compound ID

E3L008002

Internal ID

BDB008002

Molecular formula

C15H14F3N5O2

Molecular weight

353.304000

Exact mass

353.109959

XLogP

2.8522

TPSA

85.9500

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

25 / 3

Activity summary

IC50 < 100.00000000 nM
6 activity record(s) imported

InChIKey

GVIVKUKLHYWHES-UHFFFAOYSA-N

SMILES

Cn1cnc(-c2nccc3c(O)nc(OCCCC(F)(F)F)nc23)c1

Aliases

BDBM191604 (preferred) 8-(1-Methyl-1h-Imidazol-4-Yl)-2-(4,4,4-Trifluorobutoxy)pyrido[3,4-D]pyrimidin-4-Ol (source_name) BDBM191604 (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:BDBM191604	medium ; target=Lysine-specific demethylase 5A
P41229	KDM5C;DXS1272E;JARID1C;SMCX;XE169 Lysine-specific demethylase 5C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM191604	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:BDBM191604	medium ; target=Lysine-specific demethylase 5D

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM191604	Open	-	10.1021/acs.jmedchem.5b01758; 10.1016/j.chembiol.2016.06.006 PMID: 26710088; 27427228
PubChem	CID136959977	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cn1cnc(-c2nccc3c(O)nc(OCCCC(F)(F)F)nc23)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008002/BDB008002.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008002/BDB008002.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008002/BDB008002.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008002/BDB008002.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008002/BDB008002.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191604	IC50	<100 nM	High	DOI: 10.1021/acs.jmedchem.5b01758 PMID: 26710088	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191604	IC50	1900 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM191604	Kd	>40000 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM191604	IC50	>220000 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM191604	IC50	3800 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5D Q9BY66 E3 ligase component	BindingDB:BDBM191604	IC50	>200000 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1