E3Docker 2.0

Unc1215

E3L056306

Internal ID: BDB056306

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB056306/BDB056306.sdf

Basic Properties

Compound ID

E3L056306

Internal ID

BDB056306

Molecular formula

C32H43N5O2

Molecular weight

529.729000

Exact mass

529.341676

XLogP

4.8310

TPSA

59.1300

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

39 / 6

Activity summary

IC50 > 10000.00000000 nM
9 activity record(s) imported

InChIKey

PQOOIERVZAXHBP-UHFFFAOYSA-N

SMILES

O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1

Aliases

BDBM50440614 (preferred) Unc1215 (source_name) BDBM50440614 (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:BDBM50440614	medium ; target=Lysine-specific demethylase 5A
Q96T88	UHRF1;ICBP90;NP95;RNF106 E3 ubiquitin-protein ligase UHRF1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50440614	medium ; target=E3 ubiquitin-protein ligase UHRF1
Q9BUL5	PHF23 PHD finger protein 23 (PDH-containing protein JUNE-1)	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50440614	medium ; target=PHD finger protein 23

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50440614	Open	-	10.1021/jm400919p; 10.1039/c3md00197k; 10.7270/Q22Z1B9F PMID: 24040942; 24466405; 23292653
PubChem	CID57339144	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056306/BDB056306.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056306/BDB056306.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056306/BDB056306.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056306/BDB056306.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056306/BDB056306.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50440614	IC50	>30000 nM	Low	DOI: 10.1039/c3md00197k PMID: 24466405	1
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50440614	IC50	>10000 nM	Low	DOI: 10.1021/jm400919p PMID: 24040942	1
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM50440614	IC50	>30000 nM	Low	DOI: 10.7270/Q22Z1B9F PMID: 23292653	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50440614	IC50	>30000 nM	Low	DOI: 10.7270/Q22Z1B9F PMID: 23292653	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50440614	IC50	>10000 nM	Low	DOI: 10.1021/jm400919p PMID: 24040942	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM50440614	IC50	>30000 nM	Low	DOI: 10.1039/c3md00197k PMID: 24466405	1
PHD finger protein 23 Q9BUL5 E3 ligase component	BindingDB:BDBM50440614	IC50	>30000 nM	Low	DOI: 10.1039/c3md00197k PMID: 24466405	1
PHD finger protein 23 Q9BUL5 E3 ligase component	BindingDB:BDBM50440614	IC50	>10000 nM	Low	DOI: 10.1021/jm400919p PMID: 24040942	1
PHD finger protein 23 Q9BUL5 E3 ligase component	BindingDB:BDBM50440614	IC50	>30000 nM	Low	DOI: 10.7270/Q22Z1B9F PMID: 23292653	1