E3Docker 2.0

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BDBM50305452

E3L051575

Internal ID: BDB051575

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB051575/BDB051575.sdf

Basic Properties

Compound ID

E3L051575

Internal ID

BDB051575

Molecular formula

C27H43ClN4O4

Molecular weight

523.118000

Exact mass

522.297284

XLogP

4.7337

TPSA

91.9300

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

36 / 3

Activity summary

IC50 unknown 0.48000000 nM
5 activity record(s) imported

InChIKey

JQRFWBUMHAMLAJ-VJTSUQJLSA-N

SMILES

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

Aliases

BDBM50305452 (preferred) methyl 2-((R)-(3-chlorophenyl)((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate (source_name) BDBM50305452 (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:BDBM50305452	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50305452	Open	-	10.1016/j.bmcl.2009.11.066; 10.1021/jm901885s; 10.1021/ml200137x PMID: 19959358; 20731374; 24900262
PubChem	CID46191161	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@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051575/BDB051575.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051575/BDB051575.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051575/BDB051575.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051575/BDB051575.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051575/BDB051575.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50305452	IC50	0.8 nM	Very high	DOI: 10.1021/jm901885s PMID: 20731374	1
Renin P00797 E3 ligase component	BindingDB:BDBM50305452	IC50	0.82 nM	Very high	DOI: 10.1016/j.bmcl.2009.11.066 PMID: 19959358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50305452	IC50	0.82 nM	Very high	DOI: 10.1021/ml200137x PMID: 24900262	1
Renin P00797 E3 ligase component	BindingDB:BDBM50305452	IC50	0.48 nM	Very high	DOI: 10.1016/j.bmcl.2009.11.066 PMID: 19959358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50305452	IC50	0.48 nM	Very high	DOI: 10.1021/ml200137x PMID: 24900262	1