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1-(2-furoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine

E3L001751
Internal ID: BDB001751
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001751/BDB001751.sdf
Basic Properties
Compound ID
E3L001751
Internal ID
BDB001751
Molecular formula
C12H9N5O2
Molecular weight
255.237000
Exact mass
255.075625
XLogP
1.2038
TPSA
99.8300
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 12530.00000000 nM
3 activity record(s) imported
InChIKey
LCKQEPFCQQJQSU-UHFFFAOYSA-N
SMILES
Nc1nc(-c2cccnc2)nn1C(=O)c1ccco1
Aliases
BDBM33441 (preferred) 1-(2-furoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine (source_name) BDBM33441 (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:BDBM33441 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33441 Open - 10.7270/Q2PV6HQB; 10.7270/Q2BC3WZZ; 10.7270/Q21G0JQS
PubChem CID971909 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2cccnc2)nn1C(=O)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001751/BDB001751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001751/BDB001751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001751/BDB001751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001751/BDB001751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001751/BDB001751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33441 IC50 12530 nM Low DOI: 10.7270/Q2BC3WZZ 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33441 IC50 12530 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33441 IC50 14540 nM Low DOI: 10.7270/Q2PV6HQB 1