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BDBM50382331

E3L054632

Internal ID: BDB054632

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB054632/BDB054632.sdf

Basic Properties

Compound ID

E3L054632

Internal ID

BDB054632

Molecular formula

C26H41ClN4O5

Molecular weight

525.090000

Exact mass

524.276548

XLogP

3.5800

TPSA

101.1600

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

36 / 3

Activity summary

IC50 unknown 0.42000000 nM
3 activity record(s) imported

InChIKey

GCNDDOJRCKHYLZ-ZXMXYHOLSA-N

SMILES

CNC[C@H](C[C@H]1CCCOC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1

Aliases

BDBM50382331 (preferred) Methyl (2-{(R)-(3-Chlorophenyl)[(3r)-1-({(2s)-1-(Methylamino)-3-[(3r)-Tetrahydro-2h-Pyran-3-Yl]propan-2-Yl}carbamoyl)piperidin-3-Yl]methoxy}ethyl)carbamate (source_name) BDBM50382331 (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:BDBM50382331	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50382331	Open	-	10.1021/ml200137x PMID: 24900262
PubChem	CID53497561	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNC[C@H](C[C@H]1CCCOC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054632/BDB054632.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054632/BDB054632.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054632/BDB054632.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054632/BDB054632.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054632/BDB054632.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50382331	IC50	0.48 nM	Very high	DOI: 10.1021/ml200137x PMID: 24900262	1
Renin P00797 E3 ligase component	BindingDB:BDBM50382331	IC50	0.56 nM	Very high	DOI: 10.1021/ml200137x PMID: 24900262	1
Renin P00797 E3 ligase component	BindingDB:BDBM50382331	IC50	0.42 nM	Very high	DOI: 10.1021/ml200137x PMID: 24900262	1