E3Docker 2.0

< Back to small molecule database

Microcystin-lr

E3L045126

Internal ID: BDB045126

Activity data available Local docking-ready structure

Dock with P63151

Structure

/e3_file/ligand_db/generated/BDB045126/BDB045126.sdf

Basic Properties

Compound ID

E3L045126

Internal ID

BDB045126

Molecular formula

C49H74N10O12

Molecular weight

995.189000

Exact mass

994.548768

XLogP

0.8281

TPSA

340.6400

HBA / HBD

11 / 11

Rotatable bonds

Heavy atoms / rings

71 / 2

Activity summary

IC50 unknown 0.06500000 nM
1 activity record(s) imported

InChIKey

ZYZCGGRZINLQBL-GWRQVWKTSA-N

SMILES

C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C

Aliases

BDBM50061067 (preferred) Microcystin-lr (source_name) BDBM50061067 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P63151	PPP2R2A Serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B alpha isoform	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50061067	medium ; target=Serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B alpha isoform

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50061067	Open	-	10.1021/jm960873x PMID: 9379439
PubChem	CID445434	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045126/BDB045126.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045126/BDB045126.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045126/BDB045126.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045126/BDB045126.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045126/BDB045126.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Serine/threonine-protein phosphatase 2A 55 kDa regulatory subunit B alpha isoform P63151 E3 ligase component	BindingDB:BDBM50061067	IC50	0.065 nM	Very high	DOI: 10.1021/jm960873x PMID: 9379439	1