< Back to small molecule database

2-acetyl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-amine

E3L002041
Internal ID: BDB002041
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002041/BDB002041.sdf
Basic Properties
Compound ID
E3L002041
Internal ID
BDB002041
Molecular formula
C10H12N4O
Molecular weight
204.233000
Exact mass
204.101111
XLogP
1.2904
TPSA
73.8000
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 4813.00000000 nM
2 activity record(s) imported
InChIKey
QUCBBNOPVFRPAV-UHFFFAOYSA-N
SMILES
CC(=O)n1nc2nc(C)cc(C)c2c1N
Aliases
BDBM40374 (preferred) 2-acetyl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-amine (source_name) BDBM40374 (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:BDBM40374 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40374 Open - 10.7270/Q2BC3WZZ; 10.7270/Q21G0JQS
PubChem CID3245414 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)n1nc2nc(C)cc(C)c2c1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002041/BDB002041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002041/BDB002041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002041/BDB002041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002041/BDB002041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002041/BDB002041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40374 IC50 4813 nM Low DOI: 10.7270/Q2BC3WZZ 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40374 IC50 4813 nM Low DOI: 10.7270/Q21G0JQS 1