< Back to small molecule database

BDBM32797

E3L001645
Internal ID: BDB001645
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001645/BDB001645.sdf
Basic Properties
Compound ID
E3L001645
Internal ID
BDB001645
Molecular formula
C12H9N3O3S
Molecular weight
275.289000
Exact mass
275.036462
XLogP
2.5415
TPSA
74.0600
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 4839.00000000 nM
1 activity record(s) imported
InChIKey
REZYNFOIWKOLBD-UHFFFAOYSA-N
SMILES
CSc1nc(-c2ccco2)nn1C(=O)c1ccco1
Aliases
BDBM32797 (preferred) Furan-2-yl-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone (source_name) BDBM32797 (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:BDBM32797 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32797 Open - 10.7270/Q21G0JQS
PubChem CID977002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1nc(-c2ccco2)nn1C(=O)c1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001645/BDB001645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001645/BDB001645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001645/BDB001645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001645/BDB001645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001645/BDB001645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32797 IC50 4839 nM Low DOI: 10.7270/Q21G0JQS 1