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1-Benzylisatin

E3L000601
Internal ID: BDB000601
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000601/BDB000601.sdf
Basic Properties
Compound ID
E3L000601
Internal ID
BDB000601
Molecular formula
C15H11NO2
Molecular weight
237.258000
Exact mass
237.078979
XLogP
2.4161
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
Ki unknown 870.00000000 nM
1 activity record(s) imported
InChIKey
SIISFRLGYDVIRG-UHFFFAOYSA-N
SMILES
O=C1C(=O)N(Cc2ccccc2)c2ccccc21
Aliases
BDBM22794 (preferred) 1-Benzylisatin (source_name) BDBM22794 (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:BDBM22794 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22794 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID264734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)N(Cc2ccccc2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000601/BDB000601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000601/BDB000601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000601/BDB000601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000601/BDB000601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000601/BDB000601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22794 Ki 870 nM Moderate DOI: 10.1021/jm061471k
PMID: 17378546 		1