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BDBM32671

E3L001608
Internal ID: BDB001608
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001608/BDB001608.sdf
Basic Properties
Compound ID
E3L001608
Internal ID
BDB001608
Molecular formula
C12H9N3O2S2
Molecular weight
291.357000
Exact mass
291.013619
XLogP
3.0100
TPSA
60.9200
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 11615.00000000 nM
2 activity record(s) imported
InChIKey
WAZLNMJDGBJWQY-UHFFFAOYSA-N
SMILES
CSc1nc(-c2ccco2)nn1C(=O)c1cccs1
Aliases
BDBM32671 (preferred) 3-(2-furyl)-5-(methylthio)-1-(2-thienylcarbonyl)-1H-1,2,4-triazole (source_name) BDBM32671 (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:BDBM32671 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32671 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID976329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1nc(-c2ccco2)nn1C(=O)c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001608/BDB001608.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001608/BDB001608.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001608/BDB001608.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001608/BDB001608.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001608/BDB001608.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32671 IC50 11615 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32671 IC50 11615 nM Low DOI: 10.7270/Q21G0JQS 1