E3Docker 2.0

BDBM18037

E3L000340

Internal ID: BDB000340

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000340/BDB000340.sdf

Basic Properties

Compound ID

E3L000340

Internal ID

BDB000340

Molecular formula

C19H27N5O

Molecular weight

341.459000

Exact mass

341.221560

XLogP

2.6595

TPSA

90.2900

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

25 / 3

Activity summary

IC50 unknown 512.00000000 nM
4 activity record(s) imported

InChIKey

AYPFLXLPOWWLSY-UHFFFAOYSA-N

SMILES

CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCC2

Aliases

BDBM18037 (preferred) 6-Ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine (source_name) BDBM18037 (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:BDBM18037	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM18037	Open	-	10.1016/j.bmcl.2007.04.052; 10.1016/j.ab.2006.10.017; 10.1021/jm901885s; 10.1016/j.bmc.2017.05.032 PMID: 17482464; 17113558; 20731374; 28601508
PubChem	CID23628221	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)CCC2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000340/BDB000340.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000340/BDB000340.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000340/BDB000340.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000340/BDB000340.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000340/BDB000340.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM18037	IC50	512 nM	Moderate	DOI: 10.1016/j.bmc.2017.05.032 PMID: 28601508	1
Renin P00797 E3 ligase component	BindingDB:BDBM18037	IC50	650 nM	Moderate	DOI: 10.1021/jm901885s PMID: 20731374	1
Renin P00797 E3 ligase component	BindingDB:BDBM18037	IC50	650 nM	Moderate	DOI: 10.1016/j.bmcl.2007.04.052 PMID: 17482464	1
Renin P00797 E3 ligase component	BindingDB:BDBM18037	IC50	691 nM	Moderate	DOI: 10.1016/j.ab.2006.10.017 PMID: 17113558	1