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BDBM40336

E3L002003
Internal ID: BDB002003
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002003/BDB002003.sdf
Basic Properties
Compound ID
E3L002003
Internal ID
BDB002003
Molecular formula
C14H14N4OS
Molecular weight
286.360000
Exact mass
286.088832
XLogP
3.3873
TPSA
85.5500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ATOVWWWCVPTFHH-UHFFFAOYSA-N
SMILES
CC(C)C1c2c(-c3cccs3)n[nH]c2OC(=N)C1C#N
Aliases
BDBM40336 (preferred) 6-Azanyl-4-propan-2-yl-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (source_name) BDBM40336 (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:BDBM40336 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40336 Open - 10.7270/Q2BC3WZZ
PubChem CID91896443 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1c2c(-c3cccs3)n[nH]c2OC(=N)C1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002003/BDB002003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002003/BDB002003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002003/BDB002003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002003/BDB002003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002003/BDB002003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40336 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1