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BDBM33448

E3L001758
Internal ID: BDB001758
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001758/BDB001758.sdf
Basic Properties
Compound ID
E3L001758
Internal ID
BDB001758
Molecular formula
C13H10N4O2
Molecular weight
254.249000
Exact mass
254.080376
XLogP
1.8088
TPSA
86.9400
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 643.00000000 nM
2 activity record(s) imported
InChIKey
IGCDDPNPYAFVCA-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1
Aliases
BDBM33448 (preferred) (5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-phenyl-methanone (source_name) BDBM33448 (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:BDBM33448 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33448 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID828588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccco2)nn1C(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001758/BDB001758.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001758/BDB001758.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001758/BDB001758.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001758/BDB001758.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001758/BDB001758.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33448 IC50 643 nM Moderate DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33448 IC50 643 nM Moderate DOI: 10.7270/Q21G0JQS 1