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9-Methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one

E3L002494
Internal ID: BDB002494
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002494/BDB002494.sdf
Basic Properties
Compound ID
E3L002494
Internal ID
BDB002494
Molecular formula
C12H11NOS
Molecular weight
217.293000
Exact mass
217.056135
XLogP
2.6078
TPSA
22.0000
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
15 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
AMLWUSQZXSHQPF-UHFFFAOYSA-N
SMILES
Cn1c2c(c3ccccc31)CCSC2=O
Aliases
BDBM45363 (preferred) 9-Methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one (source_name) BDBM45363 (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:BDBM45363 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45363 Open - 10.7270/Q21G0JQS
PubChem CID713963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c2c(c3ccccc31)CCSC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002494/BDB002494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002494/BDB002494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002494/BDB002494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002494/BDB002494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002494/BDB002494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45363 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1