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BDBM50431221

E3L055849

Internal ID: BDB055849

Activity data available Local docking-ready structure

Dock with P00748

Structure

/e3_file/ligand_db/generated/BDB055849/BDB055849.sdf

Basic Properties

Compound ID

E3L055849

Internal ID

BDB055849

Molecular formula

C55H15N17O16S3

Molecular weight

1266.029000

Exact mass

1265.004480

XLogP

-8.4601

TPSA

519.7900

HBA / HBD

14 / 0

Rotatable bonds

Heavy atoms / rings

91 / 4

Activity summary

Ki unknown 3100.00000000 nM
1 activity record(s) imported

InChIKey

WNLWZOGHLFFRSE-HWAWXGHQSA-N

SMILES

[C][C@H]([N]C(=O)[C@@H]1[C][C][C]N1C(=O)[C@@H]1[C][C][C]N1C(=O)[C@H]([C][S])[N]C(=O)[C@@H]1[C][C][C]N1C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C][N]C(=O)[C][N]C(=O)[C@H]([C][S])[N]C(=O)[C@@H]([N])[C][O])C(=O)[N][C@@H]([C]c1ccc([O])cc1)C(=O)[N][C@@H]([C][S])C(=O)[N][C@@H]([C][C][C][C][N])C([O])=O

Aliases

BDBM50431221 (preferred) BDBM50431221 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P00748	F12 Coagulation factor XII	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50431221	medium ; target=Coagulation factor XII

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50431221	Open	-	10.1021/jm400236j PMID: 23586812

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	[C][C@H]([N]C(=O)[C@@H]1[C][C][C]N1C(=O)[C@@H]1[C][C][C]N1C(=O)[C@H]([C][S])[N]C(=O)[C@@H]1[C][C][C]N1C(=O)[C@H]([C][C][C]N=C([N])[N])[N]C(=O)[C][N]C(=O)[C][N]C(=O)[C@H]([C][S])[N]C(=O)[C@@H]([N])[C][O])C(=O)[N][C@@H]([C]c1ccc([O])cc1)C(=O)[N][C@@H]([C][S])C(=O)[N][C@@H]([C][C][C][C][N])C([O])=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055849/BDB055849.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055849/BDB055849.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055849/BDB055849.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055849/BDB055849.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055849/BDB055849.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Coagulation factor XII P00748 E3 ligase component	BindingDB:BDBM50431221	Ki	3100 nM	Low	DOI: 10.1021/jm400236j PMID: 23586812	1