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BDBM50382333

E3L054634

Internal ID: BDB054634

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB054634/BDB054634.sdf

Basic Properties

Compound ID

E3L054634

Internal ID

BDB054634

Molecular formula

C27H43ClN4O5

Molecular weight

539.117000

Exact mass

538.292198

XLogP

3.7045

TPSA

112.1600

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

37 / 3

Activity summary

IC50 unknown 0.15000000 nM
3 activity record(s) imported

InChIKey

GOOZHZPTJHCQEV-VGCGRUFVSA-N

SMILES

CNC[C@@H](NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)[C@@H](O)C1CCCCC1

Aliases

BDBM50382333 (preferred) methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (source_name) BDBM50382333 (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:BDBM50382333	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50382333	Open	-	10.1021/ml200137x PMID: 24900262
PubChem	CID59201574	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNC[C@@H](NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)[C@@H](O)C1CCCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054634/BDB054634.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054634/BDB054634.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054634/BDB054634.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054634/BDB054634.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054634/BDB054634.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50382333	IC50	0.15 nM	Very high	DOI: 10.1021/ml200137x PMID: 24900262	1
Renin P00797 E3 ligase component	BindingDB:BDBM50382333	IC50	0.33 nM	Very high	DOI: 10.1021/ml200137x PMID: 24900262	1
Renin P00797 E3 ligase component	BindingDB:BDBM50382333	IC50	1.06 nM	Very high	DOI: 10.1021/ml200137x PMID: 24900262	1