< Back to small molecule database

5-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione

E3L000623
Internal ID: BDB000623
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000623/BDB000623.sdf
Basic Properties
Compound ID
E3L000623
Internal ID
BDB000623
Molecular formula
C9H4F3NO3
Molecular weight
231.129000
Exact mass
231.014328
XLogP
1.7200
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
Ki unknown 7940.00000000 nM
1 activity record(s) imported
InChIKey
XHAJMVPMNOBILF-UHFFFAOYSA-N
SMILES
O=C1Nc2ccc(OC(F)(F)F)cc2C1=O
Aliases
BDBM22816 (preferred) 5-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione (source_name) BDBM22816 (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:BDBM22816 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22816 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID2732752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccc(OC(F)(F)F)cc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000623/BDB000623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000623/BDB000623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000623/BDB000623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000623/BDB000623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000623/BDB000623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22816 Ki 7940 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1