E3Docker 2.0

BDBM50396019

E3L055042

Internal ID: BDB055042

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB055042/BDB055042.sdf

Basic Properties

Compound ID

E3L055042

Internal ID

BDB055042

Molecular formula

C20H17N3O3

Molecular weight

347.374000

Exact mass

347.126991

XLogP

2.8143

TPSA

92.1800

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

26 / 3

Activity summary

IC50 unknown 61.00000000 nM
8 activity record(s) imported

InChIKey

DSGOLESVOJUGOK-UHFFFAOYSA-N

SMILES

O=C(O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1

Aliases

BDBM50396019 (preferred) 4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid (source_name) BDBM50396019 (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:BDBM50396019	medium ; target=Lysine-specific demethylase 5A
P41229	KDM5C;DXS1272E;JARID1C;SMCX;XE169 Lysine-specific demethylase 5C	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50396019	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:BDBM50396019	medium ; target=Lysine-specific demethylase 5D

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50396019	Open	-	10.7270/Q2N01BRW; 10.1016/j.chembiol.2016.06.006 PMID: 34555614; 27427228
PubChem	CID45378188	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(O)c1ccnc(-c2cc(C(=O)NCCc3ccccc3)ccn2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055042/BDB055042.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055042/BDB055042.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055042/BDB055042.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055042/BDB055042.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055042/BDB055042.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50396019	IC50	20000 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50396019	IC50	20000 nM	Low	DOI: 10.7270/Q2N01BRW PMID: 34555614	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50396019	IC50	61 nM	High	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50396019	Kd	1200 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM50396019	IC50	42000 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM50396019	IC50	42000 nM	Low	DOI: 10.7270/Q2N01BRW PMID: 34555614	1
Lysine-specific demethylase 5C P41229 E3 ligase component	BindingDB:BDBM50396019	IC50	129 nM	Moderate	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1
Lysine-specific demethylase 5D Q9BY66 E3 ligase component	BindingDB:BDBM50396019	IC50	53000 nM	Low	DOI: 10.1016/j.chembiol.2016.06.006 PMID: 27427228	1