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BDBM38594

E3L001970
Internal ID: BDB001970
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001970/BDB001970.sdf
Basic Properties
Compound ID
E3L001970
Internal ID
BDB001970
Molecular formula
C14H12N4O2S
Molecular weight
300.343000
Exact mass
300.068097
XLogP
2.4529
TPSA
75.8500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BMWGHJJJCAITRO-UHFFFAOYSA-N
SMILES
O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccco1
Aliases
BDBM38594 (preferred) N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-2-carboxamide (source_name) BDBM38594 (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:BDBM38594 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM38594 Open - 10.7270/Q2BC3WZZ
PubChem CID3237191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1n[nH]c(=S)n1-c1ccccc1)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001970/BDB001970.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001970/BDB001970.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001970/BDB001970.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001970/BDB001970.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001970/BDB001970.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM38594 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1