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BDBM50345642

E3L053322

Internal ID: BDB053322

Activity data available Local docking-ready structure

Dock with P38398

Structure

/e3_file/ligand_db/generated/BDB053322/BDB053322.sdf

Basic Properties

Compound ID

E3L053322

Internal ID

BDB053322

Molecular formula

C49H17N16O20P

Molecular weight

1180.741000

Exact mass

1180.054264

XLogP

-10.3319

TPSA

604.5400

HBA / HBD

15 / 0

Rotatable bonds

Heavy atoms / rings

86 / 2

Activity summary

Kd unknown 440.00000000 nM
1 activity record(s) imported

InChIKey

JATSOIBVBDXUBA-IWJYOTEDSA-N

SMILES

[C]C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C][O])C(=O)[N][C@H](C(=O)[N][C@@H]([C]OP([O])([O])=O)C(=O)N1[C][C][C][C@H]1C(=O)[N][C@H](C(=O)[N][C@@H]([C]c1ccccc1)C(=O)[N][C@@H]([C]C([N])=O)C(=O)[N][C@@H]([C][C][C][C][N])C([N])=O)[C@@H]([C])[O])[C@@H]([C])[O]

Aliases

BDBM50345642 (preferred) BDBM50345642 (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:BDBM50345642	medium ; target=Breast cancer type 1 susceptibility protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50345642	Open	-	10.1021/jm1016413 PMID: 21574625

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	[C]C(=O)[N][C@@H]([C][O])C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)[N][C@@H]([C][O])C(=O)[N][C@H](C(=O)[N][C@@H]([C]OP([O])([O])=O)C(=O)N1[C][C][C][C@H]1C(=O)[N][C@H](C(=O)[N][C@@H]([C]c1ccccc1)C(=O)[N][C@@H]([C]C([N])=O)C(=O)[N][C@@H]([C][C][C][C][N])C([N])=O)[C@@H]([C])[O])[C@@H]([C])[O]	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053322/BDB053322.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053322/BDB053322.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053322/BDB053322.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053322/BDB053322.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053322/BDB053322.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Breast cancer type 1 susceptibility protein P38398 E3 ligase component	BindingDB:BDBM50345642	Kd	440 nM	Moderate	DOI: 10.1021/jm1016413 PMID: 21574625	1