E3Docker 2.0

Ac-D-2Nal-Ser(PO3H2)-Pro-Thr-Phe-NH2

E3L054510

Internal ID: BDB054510

Activity data available Local docking-ready structure

Dock with P38398

Structure

/e3_file/ligand_db/generated/BDB054510/BDB054510.sdf

Basic Properties

Compound ID

E3L054510

Internal ID

BDB054510

Molecular formula

C36H45N6O11P

Molecular weight

768.761000

Exact mass

768.288393

XLogP

-0.4495

TPSA

266.7900

HBA / HBD

9 / 8

Rotatable bonds

Heavy atoms / rings

54 / 4

Activity summary

Ki unknown 19440.00000000 nM
1 activity record(s) imported

InChIKey

AFULLKJUUGAUJI-PHVSMHRLSA-N

SMILES

CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O

Aliases

BDBM50380350 (preferred) Ac-D-2Nal-Ser(PO3H2)-Pro-Thr-Phe-NH2 (source_name) BDBM50380350 (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:BDBM50380350	medium ; target=Breast cancer type 1 susceptibility protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50380350	Open	-	10.1021/ml200147a PMID: 22046493
PubChem	CID70691747	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054510/BDB054510.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054510/BDB054510.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054510/BDB054510.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054510/BDB054510.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054510/BDB054510.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Breast cancer type 1 susceptibility protein P38398 E3 ligase component	BindingDB:BDBM50380350	Ki	19440 nM	Low	DOI: 10.1021/ml200147a PMID: 22046493	1