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BDBM50431223

E3L055851

Internal ID: BDB055851

Activity data available Local docking-ready structure

Dock with P00748

Structure

/e3_file/ligand_db/generated/BDB055851/BDB055851.sdf

Basic Properties

Compound ID

E3L055851

Internal ID

BDB055851

Molecular formula

C55H15N16O16S4

Molecular weight

1284.089000

Exact mass

1282.973477

XLogP

-7.4932

TPSA

508.3500

HBA / HBD

15 / 0

Rotatable bonds

Heavy atoms / rings

91 / 3

Activity summary

Ki unknown 5000.00000000 nM
1 activity record(s) imported

InChIKey

KLAWTWRBLIXYGO-HWAWXGHQSA-N

SMILES

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

Aliases

BDBM50431223 (preferred) BDBM50431223 (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:BDBM50431223	medium ; target=Coagulation factor XII

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50431223	Open	-	10.1021/jm400236j PMID: 23586812

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	[C]S[C][C][C@H]([N]C(=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@H]([C][C]([C])[C])[N]C(=O)[C@H]([C][S])[N]C(=O)[C][N])C(=O)[N][C@@H]([C])C(=O)[N][C@@H]([C]c1ccc([O])cc1)C(=O)[N][C@@H]([C][S])C(=O)[N][C@@H]([C][O])C([O])=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055851/BDB055851.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055851/BDB055851.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055851/BDB055851.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055851/BDB055851.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055851/BDB055851.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Coagulation factor XII P00748 E3 ligase component	BindingDB:BDBM50431223	Ki	5000 nM	Low	DOI: 10.1021/jm400236j PMID: 23586812	1