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BDBM50260048

E3L050187
Internal ID: BDB050187
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB050187/BDB050187.sdf
Basic Properties
Compound ID
E3L050187
Internal ID
BDB050187
Molecular formula
C38H26O38S8
Molecular weight
1347.124000
Exact mass
1345.786774
XLogP
1.8442
TPSA
587.6800
HBA / HBD
30 / 8
Rotatable bonds
24
Heavy atoms / rings
84 / 7
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
DDUSVFYSJIYYFC-UHFFFAOYSA-N
SMILES
O=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c2)oc2cc(OS(=O)(=O)O)cc(OCc3ccc(COc4cc(OS(=O)(=O)O)cc5oc(-c6ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c6)c(OS(=O)(=O)O)c(=O)c45)cc3)c12
Aliases
BDBM50260048 (preferred) BDBM50260048 (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:BDBM50260048 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50260048 Open - 10.1021/acs.jmedchem.6b01474 PMID: 27976897
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference O=c1c(OS(=O)(=O)O)c(-c2ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c2)oc2cc(OS(=O)(=O)O)cc(OCc3ccc(COc4cc(OS(=O)(=O)O)cc5oc(-c6ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c6)c(OS(=O)(=O)O)c(=O)c45)cc3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050187/BDB050187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050187/BDB050187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050187/BDB050187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050187/BDB050187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050187/BDB050187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50260048 IC50 >1000000 nM Low DOI: 10.1021/acs.jmedchem.6b01474
PMID: 27976897 		1