E3Docker 2.0

CI 992

E3L043430

Internal ID: BDB043430

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043430/BDB043430.sdf

Basic Properties

Compound ID

E3L043430

Internal ID

BDB043430

Molecular formula

C33H52N6O7S2

Molecular weight

708.948000

Exact mass

708.333890

XLogP

1.7536

TPSA

196.2100

HBA / HBD

10 / 6

Rotatable bonds

Heavy atoms / rings

48 / 4

Activity summary

IC50 unknown 0.36000000 nM
5 activity record(s) imported

InChIKey

QGJKHQRFJGLJLV-VFFRCKCKSA-N

SMILES

CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1

Aliases

BDBM50006844 (preferred) CI 992 (source_name) BDBM50006844 (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:BDBM50006844	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50006844	Open	-	10.1021/jm00092a006; 10.1016/S0960-894X(01)80557-6 PMID: 1635057
PubChem	CID9875002	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043430/BDB043430.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043430/BDB043430.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043430/BDB043430.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043430/BDB043430.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043430/BDB043430.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50006844	IC50	0.36 nM	Very high	DOI: 10.1016/S0960-894X(01)80557-6	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006844	IC50	0.57 nM	Very high	DOI: 10.1021/jm00092a006 PMID: 1635057	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006844	IC50	2 nM	Very high	DOI: 10.1021/jm00092a006 PMID: 1635057	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006844	IC50	0.37 nM	Very high	DOI: 10.1021/jm00092a006 PMID: 1635057	1
Renin P00797 E3 ligase component	BindingDB:BDBM50006844	IC50	0.36 nM	Very high	DOI: 10.1021/jm00092a006 PMID: 1635057	1