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

E3L001776
Internal ID: BDB001776
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001776/BDB001776.sdf
Basic Properties
Compound ID
E3L001776
Internal ID
BDB001776
Molecular formula
C11H13N5O
Molecular weight
231.259000
Exact mass
231.112010
XLogP
1.3626
TPSA
86.6900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 17115.00000000 nM
2 activity record(s) imported
InChIKey
AKHBGHIMIKHILP-UHFFFAOYSA-N
SMILES
CCCC(=O)n1nc(-c2cccnc2)nc1N
Aliases
BDBM33466 (preferred) 1-butyryl-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine (source_name) BDBM33466 (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:BDBM33466 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33466 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID970872 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=O)n1nc(-c2cccnc2)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001776/BDB001776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001776/BDB001776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001776/BDB001776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001776/BDB001776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001776/BDB001776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33466 IC50 17115 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33466 IC50 17115 nM Low DOI: 10.7270/Q2PV6HQB 1