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1-Phenylisatin

E3L000600
Internal ID: BDB000600
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000600/BDB000600.sdf
Basic Properties
Compound ID
E3L000600
Internal ID
BDB000600
Molecular formula
C14H9NO2
Molecular weight
223.231000
Exact mass
223.063329
XLogP
2.5476
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
Ki unknown 950.00000000 nM
1 activity record(s) imported
InChIKey
UWCPWBIMRYXUOU-UHFFFAOYSA-N
SMILES
O=C1C(=O)N(c2ccccc2)c2ccccc21
Aliases
BDBM22793 (preferred) 1-Phenylisatin (source_name) BDBM22793 (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:BDBM22793 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22793 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID12884 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)N(c2ccccc2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000600/BDB000600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000600/BDB000600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000600/BDB000600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000600/BDB000600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000600/BDB000600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22793 Ki 950 nM Moderate DOI: 10.1021/jm061471k
PMID: 17378546 		1