E3Docker 2.0

< Back to small molecule database

BDBM50365561

E3L054156

Internal ID: BDB054156

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB054156/BDB054156.sdf

Basic Properties

Compound ID

E3L054156

Internal ID

BDB054156

Molecular formula

C27H27ClF2N2O

Molecular weight

468.975000

Exact mass

468.177998

XLogP

5.8245

TPSA

41.1300

HBA / HBD

2 / 2

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

IC50 unknown 0.50000000 nM
4 activity record(s) imported

InChIKey

VIEBGHIBCUYPNE-VWNXMTODSA-N

SMILES

CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1

Aliases

BDBM50365561 (preferred) N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide (source_name) BDBM50365561 (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:BDBM50365561	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50365561	Open	-	10.1016/j.bmcl.2012.01.044; 10.1016/j.bmcl.2012.03.014 PMID: 22325946; 22450130
PubChem	CID46931619	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054156/BDB054156.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054156/BDB054156.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054156/BDB054156.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054156/BDB054156.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054156/BDB054156.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50365561	IC50	0.5 nM	Very high	DOI: 10.1016/j.bmcl.2012.01.044 PMID: 22325946	1
Renin P00797 E3 ligase component	BindingDB:BDBM50365561	IC50	7.5 nM	Very high	DOI: 10.1016/j.bmcl.2012.03.014 PMID: 22450130	1
Renin P00797 E3 ligase component	BindingDB:BDBM50365561	IC50	0.5 nM	Very high	DOI: 10.1016/j.bmcl.2012.03.014 PMID: 22450130	1
Renin P00797 E3 ligase component	BindingDB:BDBM50365561	IC50	7.5 nM	Very high	DOI: 10.1016/j.bmcl.2012.01.044 PMID: 22325946	1