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BDBM40388

E3L002055
Internal ID: BDB002055
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002055/BDB002055.sdf
Basic Properties
Compound ID
E3L002055
Internal ID
BDB002055
Molecular formula
C21H20N2O5S
Molecular weight
412.467000
Exact mass
412.109293
XLogP
3.2186
TPSA
80.0600
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JSRJHJSVFGCCLW-UHFFFAOYSA-N
SMILES
O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
Aliases
BDBM40388 (preferred) 2-Furanyl-[4-(4-phenoxyphenyl)sulfonyl-1-piperazinyl]methanone (source_name) BDBM40388 (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:BDBM40388 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40388 Open - 10.7270/Q2BC3WZZ
PubChem CID1281358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002055/BDB002055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002055/BDB002055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002055/BDB002055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002055/BDB002055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002055/BDB002055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40388 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1