E3Docker 2.0

US10022354, Example 78

E3L012824

Internal ID: BDB012824

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB012824/BDB012824.sdf

Basic Properties

Compound ID

E3L012824

Internal ID

BDB012824

Molecular formula

C21H26N6O

Molecular weight

378.480000

Exact mass

378.216809

XLogP

3.2667

TPSA

79.7000

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

28 / 4

Activity summary

IC50 unknown 0.34000000 nM
9 activity record(s) imported

InChIKey

LNMSTPSCCSYARO-UHFFFAOYSA-N

SMILES

Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1

Aliases

BDBM281138 (preferred) US10022354, Example 78 (source_name) BDBM281138 (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:BDBM281138	medium ; target=Lysine-specific demethylase 5A
Q8NHM5	KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2 Lysine-specific demethylase 2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM281138	medium ; target=Lysine-specific demethylase 2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM281138	Open	-	10.7270/Q2PC34F7; 10.1016/j.bmcl.2017.05.016; 10.7270/Q2N01BRW PMID: 28512031; 34555614
PubChem	CID110264830	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012824/BDB012824.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012824/BDB012824.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012824/BDB012824.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012824/BDB012824.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012824/BDB012824.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 2B Q8NHM5 E3 ligase component	BindingDB:BDBM281138	IC50	>25000 nM	Low	DOI: 10.1016/j.bmcl.2017.05.016 PMID: 28512031	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM281138	IC50	260 nM	Moderate	DOI: 10.1016/j.bmcl.2017.05.016 PMID: 28512031	2 source records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM281138	IC50	260 nM	Moderate	DOI: 10.7270/Q2N01BRW PMID: 34555614	2 source records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM281138	IC50	0.34 nM	Very high	DOI: 10.7270/Q2PC34F7	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM281138	IC50	770 nM	Moderate	DOI: 10.1016/j.bmcl.2017.05.016 PMID: 28512031	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM281138	IC50	>30000 nM	Low	DOI: 10.1016/j.bmcl.2017.05.016 PMID: 28512031	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM281138	EC50	>30000 nM	Low	DOI: 10.1016/j.bmcl.2017.05.016 PMID: 28512031	1