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BDBM45661

E3L002791
Internal ID: BDB002791
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002791/BDB002791.sdf
Basic Properties
Compound ID
E3L002791
Internal ID
BDB002791
Molecular formula
C14H19F2N3OS
Molecular weight
315.389000
Exact mass
315.121690
XLogP
3.2746
TPSA
45.6500
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
21 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FCTKOTRLVISSNK-UHFFFAOYSA-N
SMILES
CCC(=NNC(=S)NC(C)C)c1ccc(OC(F)F)cc1
Aliases
BDBM45661 (preferred) BDBM45661 (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:BDBM45661 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45661 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=NNC(=S)NC(C)C)c1ccc(OC(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002791/BDB002791.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002791/BDB002791.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002791/BDB002791.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002791/BDB002791.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002791/BDB002791.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45661 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1