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BDBM50621710

E3L063555
Internal ID: BDB063555
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB063555/BDB063555.sdf
Basic Properties
Compound ID
E3L063555
Internal ID
BDB063555
Molecular formula
C48H36O60S12
Molecular weight
1957.560000
Exact mass
1955.641430
XLogP
-2.4672
TPSA
921.0000
HBA / HBD
48 / 12
Rotatable bonds
36
Heavy atoms / rings
120 / 7
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
DGLVLLGQDWLQSC-AZOCGYLKSA-N
SMILES
O=C(O[C@H]1[C@H](OC(=O)c2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c2)[C@H](OC(=O)c2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c2)[C@@H](OC(=O)c2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c2)[C@H](OC(=O)c2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c2)[C@H]1OC(=O)c1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1)c1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1
Aliases
BDBM50621710 (preferred) BDBM50621710 (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:BDBM50621710 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621710 Open - 10.7270/Q2CC1525 PMID: 37037122
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference O=C(O[C@H]1[C@H](OC(=O)c2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c2)[C@H](OC(=O)c2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c2)[C@@H](OC(=O)c2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c2)[C@H](OC(=O)c2cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c2)[C@H]1OC(=O)c1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1)c1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063555/BDB063555.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063555/BDB063555.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063555/BDB063555.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063555/BDB063555.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063555/BDB063555.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50621710 IC50 >40000 nM Low DOI: 10.7270/Q2CC1525
PMID: 37037122 		1