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

E3L001612
Internal ID: BDB001612
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001612/BDB001612.sdf
Basic Properties
Compound ID
E3L001612
Internal ID
BDB001612
Molecular formula
C11H12N4O
Molecular weight
216.244000
Exact mass
216.101111
XLogP
1.1656
TPSA
73.8000
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 1401.00000000 nM
2 activity record(s) imported
InChIKey
DCEIJDRLZJWLKF-UHFFFAOYSA-N
SMILES
Cc1cc(C)cc(C(=O)n2cnnc2N)c1
Aliases
BDBM32676 (preferred) 4-(3,5-dimethylbenzoyl)-4H-1,2,4-triazol-3-amine (source_name) BDBM32676 (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:BDBM32676 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32676 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID912604 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)cc(C(=O)n2cnnc2N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001612/BDB001612.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001612/BDB001612.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001612/BDB001612.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001612/BDB001612.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001612/BDB001612.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32676 IC50 1401 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32676 IC50 1401 nM Low DOI: 10.7270/Q2PV6HQB 1