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BDBM50273472

E3L050660

Internal ID: BDB050660

Activity data available Local docking-ready structure

Dock with O75151 Dock with P29375 Dock with Q6ZMT4

Structure

/e3_file/ligand_db/generated/BDB050660/BDB050660.sdf

Basic Properties

Compound ID

E3L050660

Internal ID

BDB050660

Molecular formula

C97H179N36O28+

Molecular weight

2297.723000

Exact mass

2296.368406

XLogP

-15.2920

TPSA

1067.3900

HBA / HBD

34 / 39

Rotatable bonds

Heavy atoms / rings

161 / 1

Activity summary

IC50 unknown 1900.00000000 nM
3 activity record(s) imported

InChIKey

JYHAVUUEXHSCQE-PQGNQBTRSA-O

SMILES

CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O

Aliases

BDBM50273472 (preferred) BDBM50273472 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O75151	PHF2;CENP-35;KIAA0662 Lysine-specific demethylase PHF2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273472	medium ; target=Lysine-specific demethylase PHF2
P29375	KDM5A;JARID1A;RBBP2;RBP2 Lysine-specific demethylase 5A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273472	medium ; target=Lysine-specific demethylase 5A
Q6ZMT4	KDM7A;JHDM1D;KDM7;KIAA1718 Lysine-specific demethylase 7A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273472	medium ; target=Lysine-specific demethylase 7A

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273472	Open	-	10.1016/j.bmc.2018.03.030 PMID: 29764755

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[N+](C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050660/BDB050660.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050660/BDB050660.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050660/BDB050660.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050660/BDB050660.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050660/BDB050660.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50273472	IC50	218000 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1
Lysine-specific demethylase 7A Q6ZMT4 E3 ligase component	BindingDB:BDBM50273472	IC50	1900 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1
Lysine-specific demethylase PHF2 O75151 E3 ligase component	BindingDB:BDBM50273472	IC50	2700 nM	Low	DOI: 10.1016/j.bmc.2018.03.030 PMID: 29764755	1