E3Docker 2.0

BDBM154548

E3L006794

Internal ID: BDB006794

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB006794/BDB006794.sdf

Basic Properties

Compound ID

E3L006794

Internal ID

BDB006794

Molecular formula

C15H23BrN2O

Molecular weight

327.266000

Exact mass

326.099375

XLogP

3.2993

TPSA

32.3400

HBA / HBD

2 / 1

Rotatable bonds

Heavy atoms / rings

19 / 1

Activity summary

IC50 > 500000.00000000 nM
4 activity record(s) imported

InChIKey

XMDWPDKHPVHRDH-UHFFFAOYSA-N

SMILES

CN(CCCNC(=O)c1cccc(Br)c1)C(C)(C)C

Aliases

BDBM154548 (preferred) 3-Bromo-N-(3-(tert-butyl(methyl)amino)propyl)benzamide (UNC2892, 4) (source_name) BDBM154548 (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:BDBM154548	medium ; target=PHD finger protein 1
P29375	KDM5A;JARID1A;RBBP2;RBP2 Lysine-specific demethylase 5A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM154548	medium ; target=Lysine-specific demethylase 5A
Q96T88	UHRF1;ICBP90;NP95;RNF106 E3 ubiquitin-protein ligase UHRF1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM154548	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:BDBM154548	medium ; target=PHD finger protein 23

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM154548	Open	-	10.1021/cb500956g PMID: 25590533
PubChem	CID91970635	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(CCCNC(=O)c1cccc(Br)c1)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006794/BDB006794.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006794/BDB006794.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006794/BDB006794.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006794/BDB006794.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006794/BDB006794.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM154548	IC50	>500000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM154548	IC50	>500000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1
PHD finger protein 1 O43189 E3 ligase component	BindingDB:BDBM154548	IC50	>500000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1
PHD finger protein 23 Q9BUL5 E3 ligase component	BindingDB:BDBM154548	IC50	>500000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1