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BDBM45735

E3L002865
Internal ID: BDB002865
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002865/BDB002865.sdf
Basic Properties
Compound ID
E3L002865
Internal ID
BDB002865
Molecular formula
C15H17F3N2O2S
Molecular weight
346.374000
Exact mass
346.096283
XLogP
2.6013
TPSA
49.7400
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CKOJKUOVUDKDDH-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)CCN2C=CC(C(F)(F)F)=NCC2)cc1
Aliases
BDBM45735 (preferred) 1-[2-(4-Methylphenyl)sulfonylethyl]-5-(trifluoromethyl)-2,3-dihydro-1,4-diazepine (source_name) BDBM45735 (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:BDBM45735 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45735 Open - 10.7270/Q21G0JQS
PubChem CID2810704 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)CCN2C=CC(C(F)(F)F)=NCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002865/BDB002865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002865/BDB002865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002865/BDB002865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002865/BDB002865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002865/BDB002865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45735 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1