E3Docker 2.0

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Aliskiren

E3L000257

Internal ID: BDB000257

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000257/BDB000257.sdf

Basic Properties

Compound ID

E3L000257

Internal ID

BDB000257

Molecular formula

C30H53N3O6

Molecular weight

551.769000

Exact mass

551.393436

XLogP

3.2935

TPSA

146.1300

HBA / HBD

7 / 4

Rotatable bonds

Heavy atoms / rings

39 / 1

Activity summary

IC50 unknown 0.40000000 nM
28 activity record(s) imported

InChIKey

UXOWGYHJODZGMF-QORCZRPOSA-N

SMILES

COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC

Aliases

BDBM17950 (preferred) Aliskiren (source_name) BDBM17950 (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:BDBM17950	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM17950	Open	-	10.1016/S1074-5521(00)00134-4; 10.1021/jm070316i; 10.1016/j.bmcl.2009.04.140; 10.1016/j.bmcl.2015.02.003; 10.1016/j.ejmech.2015.08.060; 10.1016/j.bmcl.2009.05.128; 10.1016/j.bmcl.2009.11.066; 10.1021/jm901885s; 10.1016/j.ejmech.2011.03.035; 10.1016/j.bmc.2011.05.059; 10.1021/jm900022f; 10.1016/j.bmc.2017.05.032; 10.1021/ml200137x; 10.1016/j.bmc.2018.04.051; 10.1021/jm300180r; 10.1021/ml300168e; 10.7270/Q2JS9VH0; 10.7270/Q28K7F4S PMID: 10903938; 17824680; 19457666; 25728416; 26363506; 19615901; 19959358; 20731374; 21497958; 21708467; 19358611; 28601508; 24900262; 29754833; 22621689; 24900544; 35939295; 35978678
PubChem	CID5493444	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000257/BDB000257.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000257/BDB000257.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000257/BDB000257.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000257/BDB000257.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000257/BDB000257.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.6 nM	Very high	DOI: 10.1016/S1074-5521(00)00134-4 PMID: 10903938	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.7 nM	Very high	DOI: 10.7270/Q2JS9VH0 PMID: 35939295	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.7 nM	Very high	DOI: 10.7270/Q28K7F4S PMID: 35978678	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.4 nM	Very high	DOI: 10.1021/ml200137x PMID: 24900262	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.5 nM	Very high	DOI: 10.1016/j.bmcl.2009.04.140 PMID: 19457666	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.6 nM	Very high	DOI: 10.1021/jm300180r PMID: 22621689	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.6 nM	Very high	DOI: 10.1016/j.bmc.2017.05.032 PMID: 28601508	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.65 nM	Very high	DOI: 10.1021/ml200137x PMID: 24900262	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.6 nM	Very high	DOI: 10.1021/jm070316i PMID: 17824680	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.6 nM	Very high	DOI: 10.1016/j.bmcl.2009.05.128 PMID: 19615901	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.6 nM	Very high	DOI: 10.1016/j.bmcl.2015.02.003 PMID: 25728416	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	2.9 nM	Very high	DOI: 10.1021/ml300168e PMID: 24900544	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	2.3 nM	Very high	DOI: 10.1016/j.ejmech.2015.08.060 PMID: 26363506	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.53 nM	Very high	DOI: 10.1016/j.bmcl.2009.11.066 PMID: 19959358	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.84 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.6 nM	Very high	DOI: 10.7270/Q28K7F4S PMID: 35978678	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	3 nM	Very high	DOI: 10.1016/j.bmc.2017.05.032 PMID: 28601508	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.65 nM	Very high	DOI: 10.1016/j.bmcl.2009.11.066 PMID: 19959358	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.6 nM	Very high	DOI: 10.1021/jm900022f PMID: 19358611	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	2.5 nM	Very high	DOI: 10.7270/Q2JS9VH0 PMID: 35939295	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	2.21 nM	Very high	DOI: 10.1016/j.bmc.2011.05.059 PMID: 21708467	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.6 nM	Very high	DOI: 10.1016/j.ejmech.2011.03.035 PMID: 21497958	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	2.5 nM	Very high	DOI: 10.7270/Q28K7F4S PMID: 35978678	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.6 nM	Very high	DOI: 10.1021/jm901885s PMID: 20731374	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	1.5 nM	Very high	DOI: 10.1021/ml300168e PMID: 24900544	1
Renin P00797 E3 ligase component	BindingDB:BDBM17950	IC50	0.53 nM	Very high	DOI: 10.1021/ml200137x PMID: 24900262	1