E3Docker 2.0

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Ditekiren

E3L054268

Internal ID: BDB054268

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB054268/BDB054268.sdf

Basic Properties

Compound ID

E3L054268

Internal ID

BDB054268

Molecular formula

C50H75N9O8

Molecular weight

930.205000

Exact mass

929.573860

XLogP

4.7026

TPSA

228.0500

HBA / HBD

10 / 6

Rotatable bonds

Heavy atoms / rings

67 / 4

Activity summary

Ki unknown 0.04000000 nM
3 activity record(s) imported

InChIKey

SASWSEQJAITMKS-JJNNLWIXSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1

Aliases

BDBM50368278 (preferred) Ditekiren (source_name) BDBM50368278 (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:BDBM50368278	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50368278	Open	-	10.1021/jm00111a028; 10.1021/jm00396a006 PMID: 2066983; 3275777
PubChem	CID5464201	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054268/BDB054268.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054268/BDB054268.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054268/BDB054268.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054268/BDB054268.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054268/BDB054268.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50368278	IC50	0.26 nM	Very high	DOI: 10.1021/jm00111a028 PMID: 2066983	1
Renin P00797 E3 ligase component	BindingDB:BDBM50368278	IC50	0.11 nM	Very high	DOI: 10.1021/jm00396a006 PMID: 3275777	1
Renin P00797 E3 ligase component	BindingDB:BDBM50368278	Ki	0.04 nM	Very high	DOI: 10.1021/jm00111a028 PMID: 2066983	1