E3Docker 2.0

< Back to small molecule database

BDBM18041

E3L000344

Internal ID: BDB000344

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000344/BDB000344.sdf

Basic Properties

Compound ID

E3L000344

Internal ID

BDB000344

Molecular formula

C32H38N6O5S

Molecular weight

618.760000

Exact mass

618.262439

XLogP

4.3723

TPSA

148.7700

HBA / HBD

9 / 3

Rotatable bonds

Heavy atoms / rings

44 / 5

Activity summary

IC50 unknown 27.00000000 nM
4 activity record(s) imported

InChIKey

RRWBDAPAGFVYPT-UHFFFAOYSA-N

SMILES

CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2

Aliases

BDBM18041 (preferred) N-[2-({2-Amino-6-Ethyl-5-[4-(3-Methoxypropyl)-2,2-Dimethyl-3-Oxo-3,4-Dihydro-2h-1,4-Benzoxazin-6-Yl]pyrimidin-4-Yl}amino)ethyl]naphthalene-2-Sulfonamide (source_name) BDBM18041 (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:BDBM18041	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM18041	Open	-	10.1016/j.ab.2006.10.017; 10.1021/jm901885s; 10.1016/j.ejmech.2011.03.035 PMID: 17113558; 20731374; 21497958
PubChem	CID11963547	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCc1nc(N)nc(NCCNS(=O)(=O)c2ccc3ccccc3c2)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000344/BDB000344.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000344/BDB000344.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000344/BDB000344.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000344/BDB000344.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000344/BDB000344.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM18041	IC50	27 nM	High	DOI: 10.1016/j.ab.2006.10.017 PMID: 17113558	1
Renin P00797 E3 ligase component	BindingDB:BDBM18041	IC50	27 nM	High	DOI: 10.1021/jm901885s PMID: 20731374	1
Renin P00797 E3 ligase component	BindingDB:BDBM18041	IC50	27 nM	High	DOI: 10.1016/j.ejmech.2011.03.035 PMID: 21497958	1
Renin P00797 E3 ligase component	BindingDB:BDBM18041	Kd	79 nM	High	DOI: 10.1021/jm901885s PMID: 20731374	1