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BDBM45321

E3L002452
Internal ID: BDB002452
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002452/BDB002452.sdf
Basic Properties
Compound ID
E3L002452
Internal ID
BDB002452
Molecular formula
C16H16N2O3S2
Molecular weight
348.449000
Exact mass
348.060234
XLogP
3.1275
TPSA
58.9700
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
BHVBNDGKICISCK-UHFFFAOYSA-N
SMILES
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1
Aliases
BDBM45321 (preferred) prop-2-enyl 8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (source_name) BDBM45321 (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:BDBM45321 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45321 Open - 10.7270/Q21G0JQS
PubChem CID660932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002452/BDB002452.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002452/BDB002452.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002452/BDB002452.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002452/BDB002452.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002452/BDB002452.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45321 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1