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BDBM50548592

E3L060286
Internal ID: BDB060286
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060286/BDB060286.sdf
Basic Properties
Compound ID
E3L060286
Internal ID
BDB060286
Molecular formula
C15H12IN5O
Molecular weight
405.199000
Exact mass
405.008658
XLogP
2.4098
TPSA
86.6900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 62.00000000 nM
1 activity record(s) imported
InChIKey
YVFPJFVEQPRRJJ-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccccn2)nn1C(=O)Cc1ccccc1I
Aliases
BDBM50548592 (preferred) 1-(5-Amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-2-(2-iodophenyl)ethanone (source_name) BDBM50548592 (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:BDBM50548592 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548592 Open - 10.1021/acs.jmedchem.0c01635 PMID: 33089691
PubChem CID162668215 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccccn2)nn1C(=O)Cc1ccccc1I keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060286/BDB060286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060286/BDB060286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060286/BDB060286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060286/BDB060286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060286/BDB060286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50548592 IC50 62 nM High DOI: 10.1021/acs.jmedchem.0c01635
PMID: 33089691 		1