E3Docker 2.0

BDBM154554

E3L006800

Internal ID: BDB006800

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB006800/BDB006800.sdf

Basic Properties

Compound ID

E3L006800

Internal ID

BDB006800

Molecular formula

C15H21BrN2O

Molecular weight

325.250000

Exact mass

324.083725

XLogP

3.0054

TPSA

23.5500

HBA / HBD

2 / 0

Rotatable bonds

Heavy atoms / rings

19 / 2

Activity summary

IC50 > 100000.00000000 nM
4 activity record(s) imported

InChIKey

AIAVNBRCOLXLIC-UHFFFAOYSA-N

SMILES

CC(C)(C)N1CCN(C(=O)c2cccc(Br)c2)CC1

Aliases

BDBM154554 (preferred) (3-Bromophenyl)(4-(tert-butyl)piperazin-1-yl)methanone (10) (source_name) BDBM154554 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O43189	PHF1;PCL1 PHD finger protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM154554	medium ; target=PHD finger protein 1
P29375	KDM5A;JARID1A;RBBP2;RBP2 Lysine-specific demethylase 5A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM154554	medium ; target=Lysine-specific demethylase 5A
Q96T88	UHRF1;ICBP90;NP95;RNF106 E3 ubiquitin-protein ligase UHRF1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM154554	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:BDBM154554	medium ; target=PHD finger protein 23

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM154554	Open	-	10.1021/cb500956g PMID: 25590533
PubChem	CID61072363	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(C)N1CCN(C(=O)c2cccc(Br)c2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006800/BDB006800.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006800/BDB006800.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006800/BDB006800.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006800/BDB006800.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006800/BDB006800.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM154554	IC50	>100000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM154554	IC50	>100000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1
PHD finger protein 1 O43189 E3 ligase component	BindingDB:BDBM154554	IC50	>100000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1
PHD finger protein 23 Q9BUL5 E3 ligase component	BindingDB:BDBM154554	IC50	>100000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1