< Back to small molecule database

BDBM32796

E3L001644
Internal ID: BDB001644
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001644/BDB001644.sdf
Basic Properties
Compound ID
E3L001644
Internal ID
BDB001644
Molecular formula
C15H13N3O2S
Molecular weight
299.355000
Exact mass
299.072848
XLogP
3.2569
TPSA
60.9200
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 2463.00000000 nM
1 activity record(s) imported
InChIKey
QOLOIIDNXILJRE-UHFFFAOYSA-N
SMILES
CSc1nc(-c2ccco2)nn1C(=O)c1ccc(C)cc1
Aliases
BDBM32796 (preferred) [3-(Furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (source_name) BDBM32796 (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:BDBM32796 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32796 Open - 10.7270/Q21G0JQS
PubChem CID1088428 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1nc(-c2ccco2)nn1C(=O)c1ccc(C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001644/BDB001644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001644/BDB001644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001644/BDB001644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001644/BDB001644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001644/BDB001644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32796 IC50 2463 nM Low DOI: 10.7270/Q21G0JQS 1