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BDBM45315

E3L002446
Internal ID: BDB002446
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002446/BDB002446.sdf
Basic Properties
Compound ID
E3L002446
Internal ID
BDB002446
Molecular formula
C15H14N2O2S
Molecular weight
286.356000
Exact mass
286.077599
XLogP
2.9974
TPSA
50.6600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GXPABGGSZXVZNO-NXVVXOECSA-N
SMILES
Oc1cn(Cc2ccccc2)/c(=N/Cc2ccco2)s1
Aliases
BDBM45315 (preferred) BDBM45315 (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:BDBM45315 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45315 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1cn(Cc2ccccc2)/c(=N/Cc2ccco2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002446/BDB002446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002446/BDB002446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002446/BDB002446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002446/BDB002446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002446/BDB002446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45315 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1