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BDBM50548598

E3L060292
Internal ID: BDB060292
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060292/BDB060292.sdf
Basic Properties
Compound ID
E3L060292
Internal ID
BDB060292
Molecular formula
C14H17N5O
Molecular weight
271.324000
Exact mass
271.143310
XLogP
2.1428
TPSA
86.6900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
PJXPBTJMFSJDRW-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccccn2)nn1C(=O)C1CCCCC1
Aliases
BDBM50548598 (preferred) (5-Amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-cyclohexylmethanone (source_name) BDBM50548598 (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:BDBM50548598 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548598 Open - 10.1021/acs.jmedchem.0c01635 PMID: 33089691
PubChem CID162659958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccccn2)nn1C(=O)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060292/BDB060292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060292/BDB060292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060292/BDB060292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060292/BDB060292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060292/BDB060292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50548598 IC50 >1000 nM Moderate DOI: 10.1021/acs.jmedchem.0c01635
PMID: 33089691 		1