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BDBM50520052

E3L058980

Internal ID: BDB058980

Activity data available Local docking-ready structure

Dock with P00748

Structure

/e3_file/ligand_db/generated/BDB058980/BDB058980.sdf

Basic Properties

Compound ID

E3L058980

Internal ID

BDB058980

Molecular formula

C69H93IN18O22S2

Molecular weight

1717.645000

Exact mass

1716.519797

XLogP

-5.8524

TPSA

618.1500

HBA / HBD

22 / 19

Rotatable bonds

Heavy atoms / rings

112 / 7

Activity summary

IC50 > 10000.00000000 nM
1 activity record(s) imported

InChIKey

SVSJASXLAQMOSX-XIQIEEFNSA-N

SMILES

N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2

Aliases

BDBM50520052 (preferred) cyclo[Arg-Cys(1)-Gln-Phe(4-I)-Ser-Glu-Pro-Pro-Glu-Cys(1)-Phe-Pro-Asp-Gly] (source_name) BDBM50520052 (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:BDBM50520052	medium ; target=Coagulation factor XII

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50520052	Open	-	10.1021/acs.jmedchem.9b01811 PMID: 31855419
PubChem	CID155556110	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058980/BDB058980.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058980/BDB058980.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058980/BDB058980.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058980/BDB058980.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058980/BDB058980.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Coagulation factor XII P00748 E3 ligase component	BindingDB:BDBM50520052	IC50	>10000 nM	Low	DOI: 10.1021/acs.jmedchem.9b01811 PMID: 31855419	1