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BDBM50431213

E3L055842

Internal ID: BDB055842

Activity data available Local docking-ready structure

Dock with P00748

Structure

/e3_file/ligand_db/generated/BDB055842/BDB055842.sdf

Basic Properties

Compound ID

E3L055842

Internal ID

BDB055842

Molecular formula

C59H16N16O15S3

Molecular weight

1285.075000

Exact mass

1284.014317

XLogP

-6.4452

TPSA

477.5900

HBA / HBD

17 / 0

Rotatable bonds

Heavy atoms / rings

93 / 7

Activity summary

Ki unknown 1200.00000000 nM
1 activity record(s) imported

InChIKey

NPDDURCZQPXQII-PJYANRIDSA-N

SMILES

[C][C@@H]1[N]C(=O)[C@@H]2[C][C][C]N2C(=O)[C@@H]2[C][C][C]N2C(=O)[C@@H]2[C]S[C]c3cc(cc(c3)[C]S[C][C@@H](C(=O)[N][C]C([O])=O)[N]C(=O)[C@H]([C]c3ccc([O])cc3)[N]C1=O)[C]S[C][C@H]([N]C(=O)[C][N])C(=O)[N][C]C(=O)[N][C]C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)N1[C][C][C][C@H]1C(=O)[N]2

Aliases

BDBM50431213 (preferred) BDBM50431213 (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:BDBM50431213	medium ; target=Coagulation factor XII

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50431213	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]1[N]C(=O)[C@@H]2[C][C][C]N2C(=O)[C@@H]2[C][C][C]N2C(=O)[C@@H]2[C]S[C]c3cc(cc(c3)[C]S[C][C@@H](C(=O)[N][C]C([O])=O)[N]C(=O)[C@H]([C]c3ccc([O])cc3)[N]C1=O)[C]S[C][C@H]([N]C(=O)[C][N])C(=O)[N][C]C(=O)[N][C]C(=O)[N][C@@H]([C][C][C]N=C([N])[N])C(=O)N1[C][C][C][C@H]1C(=O)[N]2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055842/BDB055842.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055842/BDB055842.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055842/BDB055842.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055842/BDB055842.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055842/BDB055842.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Coagulation factor XII P00748 E3 ligase component	BindingDB:BDBM50431213	Ki	1200 nM	Low	DOI: 10.1021/jm400236j PMID: 23586812	1