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

E3L001748
Internal ID: BDB001748
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001748/BDB001748.sdf
Basic Properties
Compound ID
E3L001748
Internal ID
BDB001748
Molecular formula
C13H16N4O2
Molecular weight
260.297000
Exact mass
260.127326
XLogP
1.9762
TPSA
83.0300
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 24503.00000000 nM
2 activity record(s) imported
InChIKey
UQEBKUFDCAZKBC-UHFFFAOYSA-N
SMILES
CCCC(=O)n1nc(-c2ccc(OC)cc2)nc1N
Aliases
BDBM33438 (preferred) 1-butyryl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine (source_name) BDBM33438 (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:BDBM33438 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33438 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID753275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=O)n1nc(-c2ccc(OC)cc2)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001748/BDB001748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001748/BDB001748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001748/BDB001748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001748/BDB001748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001748/BDB001748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33438 IC50 24503 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33438 IC50 24503 nM Low DOI: 10.7270/Q2PV6HQB 1