E3Docker 2.0

< Back to small molecule database

BDBM50468051

E3L057398

Internal ID: BDB057398

Activity data available Local docking-ready structure

Dock with P29375

Structure

/e3_file/ligand_db/generated/BDB057398/BDB057398.sdf

Basic Properties

Compound ID

E3L057398

Internal ID

BDB057398

Molecular formula

C22H25N3O3S

Molecular weight

411.527000

Exact mass

411.161663

XLogP

4.1686

TPSA

88.6800

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

29 / 4

Activity summary

IC50 unknown 490.00000000 nM
6 activity record(s) imported

InChIKey

FTKYSFLMVOPKTH-UHFFFAOYSA-N

SMILES

Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3s2)c1

Aliases

BDBM50468051 (preferred) 2-[(3-Aminophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylic acid (source_name) BDBM50468051 (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:BDBM50468051	medium ; target=Lysine-specific demethylase 5A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50468051	Open	-	10.1021/acs.jmedchem.8b01219 PMID: 30392349
PubChem	CID145985174	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3s2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057398/BDB057398.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057398/BDB057398.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057398/BDB057398.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057398/BDB057398.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057398/BDB057398.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50468051	IC50	4900 nM	Low	DOI: 10.1021/acs.jmedchem.8b01219 PMID: 30392349	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50468051	IC50	490 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b01219 PMID: 30392349	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50468051	IC50	700 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b01219 PMID: 30392349	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50468051	IC50	5400 nM	Low	DOI: 10.1021/acs.jmedchem.8b01219 PMID: 30392349	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50468051	IC50	>100000 nM	Low	DOI: 10.1021/acs.jmedchem.8b01219 PMID: 30392349	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50468051	IC50	5500 nM	Low	DOI: 10.1021/acs.jmedchem.8b01219 PMID: 30392349	1