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5-Methoxyisatin

E3L000618
Internal ID: BDB000618
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000618/BDB000618.sdf
Basic Properties
Compound ID
E3L000618
Internal ID
BDB000618
Molecular formula
C9H7NO3
Molecular weight
177.159000
Exact mass
177.042593
XLogP
0.8300
TPSA
55.4000
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
13 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
DMHGXMPXHPOXBF-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)C(=O)C(=O)N2
Aliases
BDBM22811 (preferred) 5-Methoxyisatin (source_name) BDBM22811 (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:BDBM22811 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22811 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID38333 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)C(=O)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000618/BDB000618.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000618/BDB000618.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000618/BDB000618.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000618/BDB000618.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000618/BDB000618.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22811 Ki >100000 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1