E3Docker 2.0

N-(3-(Tert-butylamino)propyl)-3-nitrobenzamide (23)

E3L006813

Internal ID: BDB006813

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB006813/BDB006813.sdf

Basic Properties

Compound ID

E3L006813

Internal ID

BDB006813

Molecular formula

C14H21N3O3

Molecular weight

279.340000

Exact mass

279.158292

XLogP

2.1028

TPSA

84.2700

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

20 / 1

Activity summary

IC50 > 100000.00000000 nM
4 activity record(s) imported

InChIKey

OJQHLBIKDBBOQQ-UHFFFAOYSA-N

SMILES

CC(C)(C)NCCCNC(=O)c1cccc([N+](=O)[O-])c1

Aliases

BDBM154567 (preferred) N-(3-(Tert-butylamino)propyl)-3-nitrobenzamide (23) (source_name) BDBM154567 (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:BDBM154567	medium ; target=PHD finger protein 1
P29375	KDM5A;JARID1A;RBBP2;RBP2 Lysine-specific demethylase 5A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM154567	medium ; target=Lysine-specific demethylase 5A
Q96T88	UHRF1;ICBP90;NP95;RNF106 E3 ubiquitin-protein ligase UHRF1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM154567	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:BDBM154567	medium ; target=PHD finger protein 23

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM154567	Open	-	10.1021/cb500956g PMID: 25590533
PubChem	CID91970651	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(C)NCCCNC(=O)c1cccc([N+](=O)[O-])c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006813/BDB006813.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006813/BDB006813.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006813/BDB006813.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006813/BDB006813.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006813/BDB006813.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM154567	IC50	>100000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM154567	IC50	>100000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1
PHD finger protein 1 O43189 E3 ligase component	BindingDB:BDBM154567	IC50	>100000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1
PHD finger protein 23 Q9BUL5 E3 ligase component	BindingDB:BDBM154567	IC50	>100000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1