E3Docker 2.0

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Pepstatin

E3L000006

Internal ID: BDB000006

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000006/BDB000006.sdf

Basic Properties

Compound ID

E3L000006

Internal ID

BDB000006

Molecular formula

C34H63N5O9

Molecular weight

685.904000

Exact mass

685.462579

XLogP

1.4672

TPSA

223.2600

HBA / HBD

8 / 8

Rotatable bonds

Heavy atoms / rings

48 / 0

Activity summary

Ki unknown 100.00000000 nM
18 activity record(s) imported

InChIKey

FAXGPCHRFPCXOO-LXTPJMTPSA-N

SMILES

CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C

Aliases

BDBM912 (preferred) Pepstatin (source_name) BDBM912 (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:BDBM912	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM912	Open	-	10.1021/jm00150a007; 10.1021/jm00136a001; 10.1021/jm00149a001; 10.1021/jm00160a048; 10.1021/jm00160a049; 10.1021/jm00157a006; 10.1021/jm00390a018; 10.1021/jm00396a006; 10.1021/jm00126a038; 10.1021/jm00171a033; 10.1021/jm00381a001; 10.1021/jm00172a005 PMID: 3906131; 6267277; 3906126; 3531517; 3531518; 3543358; 3298652; 3275777; 2657067; 2202828; 3882966; 2120440
PubChem	CID5478883	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000006/BDB000006.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000006/BDB000006.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000006/BDB000006.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000006/BDB000006.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000006/BDB000006.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	2000 nM	Low	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	6000 nM	Low	DOI: 10.1021/jm00160a049 PMID: 3531518	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	15000 nM	Low	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	41000 nM	Low	DOI: 10.1021/jm00126a038 PMID: 2657067	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	14000 nM	Low	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	29300 nM	Low	DOI: 10.1021/jm00171a033 PMID: 2202828	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	22000 nM	Low	DOI: 10.1021/jm00396a006 PMID: 3275777	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	1300 nM	Low	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	22000 nM	Low	DOI: 10.1021/jm00381a001 PMID: 3882966	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	1400 nM	Low	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	22000 nM	Low	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	92000 nM	Low	DOI: 10.1021/jm00172a005 PMID: 2120440	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	3200 nM	Low	DOI: 10.1021/jm00390a018 PMID: 3298652	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	6000 nM	Low	DOI: 10.1021/jm00149a001 PMID: 3906126	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	3200 nM	Low	DOI: 10.1021/jm00126a038 PMID: 2657067	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	IC50	6000 nM	Low	DOI: 10.1021/jm00160a048 PMID: 3531517	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	Ki	100 nM	High	DOI: 10.1021/jm00136a001 PMID: 6267277	1
Renin P00797 E3 ligase component	BindingDB:BDBM912	Ki	13000 nM	Low	DOI: 10.1021/jm00150a007 PMID: 3906131	1