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Isatin

E3L000099
Internal ID: BDB000099
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000099/BDB000099.sdf
Basic Properties
Compound ID
E3L000099
Internal ID
BDB000099
Molecular formula
C8H5NO2
Molecular weight
147.133000
Exact mass
147.032028
XLogP
0.8214
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
11 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
JXDYKVIHCLTXOP-UHFFFAOYSA-N
SMILES
O=C1Nc2ccccc2C1=O
Aliases
BDBM11022 (preferred) Isatin (source_name) BDBM11022 (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:BDBM11022 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM11022 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID7054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000099/BDB000099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000099/BDB000099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000099/BDB000099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000099/BDB000099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000099/BDB000099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM11022 Ki >100000 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1