< Back to small molecule database

7-Trifluoromethylisatin

E3L000632
Internal ID: BDB000632
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000632/BDB000632.sdf
Basic Properties
Compound ID
E3L000632
Internal ID
BDB000632
Molecular formula
C9H4F3NO2
Molecular weight
215.130000
Exact mass
215.019413
XLogP
1.8402
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 2
Activity summary
Ki unknown 33400.00000000 nM
1 activity record(s) imported
InChIKey
MXLDJTXXAYVWDF-UHFFFAOYSA-N
SMILES
O=C1Nc2c(cccc2C(F)(F)F)C1=O
Aliases
BDBM22825 (preferred) 7-Trifluoromethylisatin (source_name) BDBM22825 (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:BDBM22825 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22825 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID604575 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2c(cccc2C(F)(F)F)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000632/BDB000632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000632/BDB000632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000632/BDB000632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000632/BDB000632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000632/BDB000632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22825 Ki 33400 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1