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BDBM32752

E3L001625
Internal ID: BDB001625
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001625/BDB001625.sdf
Basic Properties
Compound ID
E3L001625
Internal ID
BDB001625
Molecular formula
C19H15FN4OS
Molecular weight
366.421000
Exact mass
366.095060
XLogP
4.1425
TPSA
59.2900
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
SOOKCLBBQRPXBC-UHFFFAOYSA-N
SMILES
O=C(CCSc1nnc2ccc3ccccc3n12)Nc1ccc(F)cc1
Aliases
BDBM32752 (preferred) N-(4-fluorophenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylthio)propanamide (source_name) BDBM32752 (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:BDBM32752 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32752 Open - 10.7270/Q2PV6HQB
PubChem CID1301366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCSc1nnc2ccc3ccccc3n12)Nc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001625/BDB001625.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001625/BDB001625.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001625/BDB001625.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001625/BDB001625.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001625/BDB001625.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32752 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1