E3Docker 2.0

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BDBM29949

E3L001305

Internal ID: BDB001305

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB001305/BDB001305.sdf

Basic Properties

Compound ID

E3L001305

Internal ID

BDB001305

Molecular formula

C28H46ClN3O3

Molecular weight

508.147000

Exact mass

507.322770

XLogP

5.3243

TPSA

73.8300

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

35 / 3

Activity summary

IC50 unknown 0.47000000 nM
6 activity record(s) imported

InChIKey

LGUUOHMUYOBFQP-MAARLIENSA-N

SMILES

CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1

Aliases

BDBM29949 (preferred) (3r)-3-[(1s)-1-(3-Chlorophenyl)-1-Hydroxy-5-Methoxypentyl]-N-{(1s)-2-Cyclohexyl-1-[(Methylamino)methyl]ethyl}piperidine-1-Carboxamide (source_name) BDBM29949 (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:BDBM29949	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM29949	Open	-	10.1016/j.bmcl.2009.04.140; 10.1016/j.bmcl.2009.11.066; 10.1021/jm901885s; 10.1016/j.ejmech.2011.03.035; 10.1016/j.bmcl.2011.06.043 PMID: 19457666; 19959358; 20731374; 21497958; 21741239
PubChem	CID42615261	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001305/BDB001305.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001305/BDB001305.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001305/BDB001305.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001305/BDB001305.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001305/BDB001305.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM29949	IC50	0.47 nM	Very high	DOI: 10.1016/j.bmcl.2009.11.066 PMID: 19959358	1
Renin P00797 E3 ligase component	BindingDB:BDBM29949	IC50	0.5 nM	Very high	DOI: 10.1016/j.bmcl.2011.06.043 PMID: 21741239	1
Renin P00797 E3 ligase component	BindingDB:BDBM29949	IC50	0.47 nM	Very high	DOI: 10.1016/j.ejmech.2011.03.035 PMID: 21497958	1
Renin P00797 E3 ligase component	BindingDB:BDBM29949	IC50	13 nM	High	DOI: 10.1016/j.bmcl.2009.11.066 PMID: 19959358	1
Renin P00797 E3 ligase component	BindingDB:BDBM29949	IC50	13 nM	High	DOI: 10.1021/jm901885s PMID: 20731374	1
Renin P00797 E3 ligase component	BindingDB:BDBM29949	IC50	0.47 nM	Very high	DOI: 10.1016/j.bmcl.2009.04.140 PMID: 19457666	1