E3Docker 2.0

Boc-Trp-Trp-Sta-Ala-Sta-OMe

E3L044155

Internal ID: BDB044155

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044155/BDB044155.sdf

Basic Properties

Compound ID

E3L044155

Internal ID

BDB044155

Molecular formula

C47H67N7O10

Molecular weight

890.092000

Exact mass

889.494941

XLogP

4.0540

TPSA

253.0700

HBA / HBD

10 / 9

Rotatable bonds

Heavy atoms / rings

64 / 4

Activity summary

IC50 unknown 17.00000000 nM
5 activity record(s) imported

InChIKey

JVHYJYRMDZDSFP-HCQDFYHWSA-N

SMILES

COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C

Aliases

BDBM50022516 (preferred) Boc-Trp-Trp-Sta-Ala-Sta-OMe (source_name) BDBM50022516 (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:BDBM50022516	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022516	Open	-	10.1021/jm00157a006; 10.1021/jm00398a022; 10.1021/jm00395a018 PMID: 3543358; 3126296; 3316655
PubChem	CID13384518	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044155/BDB044155.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044155/BDB044155.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044155/BDB044155.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044155/BDB044155.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044155/BDB044155.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022516	IC50	150000 nM	Low	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022516	IC50	170 nM	Moderate	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022516	IC50	150 nM	Moderate	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022516	IC50	17 nM	High	DOI: 10.1021/jm00398a022 PMID: 3126296	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022516	IC50	151 nM	Moderate	DOI: 10.1021/jm00395a018 PMID: 3316655	1