E3Docker 2.0

BDBM154566

E3L006812

Internal ID: BDB006812

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB006812/BDB006812.sdf

Basic Properties

Compound ID

E3L006812

Internal ID

BDB006812

Molecular formula

C15H21F3N2O

Molecular weight

302.340000

Exact mass

302.160598

XLogP

3.2134

TPSA

41.1300

HBA / HBD

2 / 2

Rotatable bonds

Heavy atoms / rings

21 / 1

Activity summary

IC50 > 100000.00000000 nM
4 activity record(s) imported

InChIKey

FGCMNOQKWGVRBE-UHFFFAOYSA-N

SMILES

CC(C)(C)NCCCNC(=O)c1ccc(C(F)(F)F)cc1

Aliases

BDBM154566 (preferred) N-(3-(Tert-butylamino)propyl)-4-(trifluoromethyl)benzamide (22) (source_name) BDBM154566 (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:BDBM154566	medium ; target=PHD finger protein 1
P29375	KDM5A;JARID1A;RBBP2;RBP2 Lysine-specific demethylase 5A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM154566	medium ; target=Lysine-specific demethylase 5A
Q96T88	UHRF1;ICBP90;NP95;RNF106 E3 ubiquitin-protein ligase UHRF1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM154566	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:BDBM154566	medium ; target=PHD finger protein 23

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM154566	Open	-	10.1021/cb500956g PMID: 25590533
PubChem	CID91970650	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(C)NCCCNC(=O)c1ccc(C(F)(F)F)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006812/BDB006812.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006812/BDB006812.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006812/BDB006812.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006812/BDB006812.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006812/BDB006812.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase UHRF1 Q96T88 E3 ligase component	BindingDB:BDBM154566	IC50	>100000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1
Lysine-specific demethylase 5A P29375 E3 ligase component	BindingDB:BDBM154566	IC50	>100000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1
PHD finger protein 1 O43189 E3 ligase component	BindingDB:BDBM154566	IC50	>100000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1
PHD finger protein 23 Q9BUL5 E3 ligase component	BindingDB:BDBM154566	IC50	>100000 nM	Low	DOI: 10.1021/cb500956g PMID: 25590533	1