E3Docker 2.0

BDBM18036

E3L000339

Internal ID: BDB000339

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000339/BDB000339.sdf

Basic Properties

Compound ID

E3L000339

Internal ID

BDB000339

Molecular formula

C19H19F2N5

Molecular weight

355.392000

Exact mass

355.160852

XLogP

3.7607

TPSA

89.8500

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

26 / 3

Activity summary

IC50 unknown 4000.00000000 nM
4 activity record(s) imported

InChIKey

SRRWXMSVQYQCRX-UHFFFAOYSA-N

SMILES

CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1

Aliases

BDBM18036 (preferred) 5-(4-((3,5-Difluorobenzyl)amino)phenyl)-6-ethylpyrimidine-2,4-diamine (source_name) BDBM18036 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P00797	REN Renin	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM18036	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM18036	Open	-	10.1016/j.ab.2006.10.017; 10.1021/jm901885s; 10.1016/j.bmc.2017.05.032; 10.1016/j.bmcl.2013.08.030 PMID: 17113558; 20731374; 28601508; 24054120
PubChem	CID6914633	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000339/BDB000339.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000339/BDB000339.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000339/BDB000339.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000339/BDB000339.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000339/BDB000339.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM18036	IC50	6600 nM	Low	DOI: 10.1016/j.bmcl.2013.08.030 PMID: 24054120	1
Renin P00797 E3 ligase component	BindingDB:BDBM18036	IC50	4000 nM	Low	DOI: 10.1021/jm901885s PMID: 20731374	1
Renin P00797 E3 ligase component	BindingDB:BDBM18036	IC50	4000 nM	Low	DOI: 10.1016/j.bmc.2017.05.032 PMID: 28601508	1
Renin P00797 E3 ligase component	BindingDB:BDBM18036	IC50	6560 nM	Low	DOI: 10.1016/j.ab.2006.10.017 PMID: 17113558	1