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BDBM32881

E3L001676
Internal ID: BDB001676
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001676/BDB001676.sdf
Basic Properties
Compound ID
E3L001676
Internal ID
BDB001676
Molecular formula
C15H13N3O3S
Molecular weight
315.354000
Exact mass
315.067762
XLogP
2.9571
TPSA
70.1500
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 159.00000000 nM
1 activity record(s) imported
InChIKey
FLJAMCIHLYTQCT-UHFFFAOYSA-N
SMILES
COc1ccccc1C(=O)n1nc(-c2ccco2)nc1SC
Aliases
BDBM32881 (preferred) [3-(Furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (source_name) BDBM32881 (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:BDBM32881 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32881 Open - 10.7270/Q21G0JQS
PubChem CID977140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1C(=O)n1nc(-c2ccco2)nc1SC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001676/BDB001676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001676/BDB001676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001676/BDB001676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001676/BDB001676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001676/BDB001676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32881 IC50 159 nM Moderate DOI: 10.7270/Q21G0JQS 1