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BDBM50548602

E3L060296
Internal ID: BDB060296
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060296/BDB060296.sdf
Basic Properties
Compound ID
E3L060296
Internal ID
BDB060296
Molecular formula
C12H9N5O2
Molecular weight
255.237000
Exact mass
255.075625
XLogP
1.2038
TPSA
99.8300
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 968.00000000 nM
1 activity record(s) imported
InChIKey
KJJKEALCQGNGKZ-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccccn2)nn1C(=O)c1ccco1
Aliases
BDBM50548602 (preferred) (5-Amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-(furan-2-yl)methanone (source_name) BDBM50548602 (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:BDBM50548602 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548602 Open - 10.1021/acs.jmedchem.0c01635 PMID: 33089691
PubChem CID162661224 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccccn2)nn1C(=O)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060296/BDB060296.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060296/BDB060296.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060296/BDB060296.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060296/BDB060296.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060296/BDB060296.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50548602 IC50 968 nM Moderate DOI: 10.1021/acs.jmedchem.0c01635
PMID: 33089691 		1