E3Docker 2.0

BDBM50158825

E3L047084

Internal ID: BDB047084

Activity data available Local docking-ready structure

Dock with P29375

Structure

/e3_file/ligand_db/generated/BDB047084/BDB047084.sdf

Basic Properties

Compound ID

E3L047084

Internal ID

BDB047084

Molecular formula

C22H22N6O2

Molecular weight

402.458000

Exact mass

402.180424

XLogP

3.5563

TPSA

89.1900

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

30 / 5

Activity summary

IC50 < 100.00000000 nM
1 activity record(s) imported

InChIKey

CCZFELUQXWMJLX-QGZVFWFLSA-N

SMILES

Oc1nc(Oc2cnn([C@@H]3CCCN(Cc4ccccc4)C3)c2)nc2cnccc12

Aliases

BDBM50158825 (preferred) 2-({1-[(3R)-1-benzylpiperidin-3-yl]-1H-pyrazol-4-yl}oxy)pyrido[3,4-d]pyrimidin-4-ol (source_name) BDBM50158825 (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:BDBM50158825	medium ; target=Lysine-specific demethylase 5A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50158825	Open	-	10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem	CID136048749	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Oc1nc(Oc2cnn([C@@H]3CCCN(Cc4ccccc4)C3)c2)nc2cnccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047084/BDB047084.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047084/BDB047084.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB047084/BDB047084.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047084/BDB047084.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB047084/BDB047084.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50158825	IC50	<100 nM	High	DOI: 10.1021/acs.jmedchem.5b01758 PMID: 26710088	1