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BDBM45332

E3L002463
Internal ID: BDB002463
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002463/BDB002463.sdf
Basic Properties
Compound ID
E3L002463
Internal ID
BDB002463
Molecular formula
C17H22N2O3S2
Molecular weight
366.508000
Exact mass
366.107185
XLogP
2.6505
TPSA
66.8100
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
OSYCDDDZJMNXHL-UHFFFAOYSA-N
SMILES
CCCC(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccc(CC)cc1
Aliases
BDBM45332 (preferred) N-[3-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]butanamide (source_name) BDBM45332 (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:BDBM45332 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45332 Open - 10.7270/Q21G0JQS
PubChem CID664826 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccc(CC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002463/BDB002463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002463/BDB002463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002463/BDB002463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002463/BDB002463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002463/BDB002463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45332 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1