E3Docker 2.0

Ac-D-Phe-D-Thr-D-Ala-D-Ser(PO3H2)-NH2

E3L053318

Internal ID: BDB053318

Activity data available Local docking-ready structure

Dock with P38398

Structure

/e3_file/ligand_db/generated/BDB053318/BDB053318.sdf

Basic Properties

Compound ID

E3L053318

Internal ID

BDB053318

Molecular formula

C21H32N5O10P

Molecular weight

545.486000

Exact mass

545.188679

XLogP

-2.8165

TPSA

246.4800

HBA / HBD

8 / 8

Rotatable bonds

Heavy atoms / rings

37 / 1

Activity summary

IC50 > 250000.00000000 nM
1 activity record(s) imported

InChIKey

WZJFYJAFGBGTOP-QMWOBKFGSA-N

SMILES

CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](COP(=O)(O)O)C(N)=O)[C@H](C)O

Aliases

BDBM50345638 (preferred) Ac-D-Phe-D-Thr-D-Ala-D-Ser(PO3H2)-NH2 (source_name) BDBM50345638 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P38398	BRCA1;RNF53 Breast cancer type 1 susceptibility protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50345638	medium ; target=Breast cancer type 1 susceptibility protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50345638	Open	-	10.1021/jm1016413 PMID: 21574625
PubChem	CID53310569	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](COP(=O)(O)O)C(N)=O)[C@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053318/BDB053318.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053318/BDB053318.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053318/BDB053318.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053318/BDB053318.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053318/BDB053318.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Breast cancer type 1 susceptibility protein P38398 E3 ligase component	BindingDB:BDBM50345638	IC50	>250000 nM	Low	DOI: 10.1021/jm1016413 PMID: 21574625	1