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(3Z)-3-[(isopropylamino)methylene]oxindole

E3L002610
Internal ID: BDB002610
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002610/BDB002610.sdf
Basic Properties
Compound ID
E3L002610
Internal ID
BDB002610
Molecular formula
C12H14N2O
Molecular weight
202.257000
Exact mass
202.110613
XLogP
2.2015
TPSA
41.4600
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WCBXNUGLFKMCBA-UHFFFAOYSA-N
SMILES
CC(C)N=CC1C(=O)Nc2ccccc21
Aliases
BDBM45479 (preferred) (3Z)-3-[(isopropylamino)methylene]oxindole (source_name) BDBM45479 (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:BDBM45479 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45479 Open - 10.7270/Q21G0JQS
PubChem CID91896661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N=CC1C(=O)Nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002610/BDB002610.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002610/BDB002610.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002610/BDB002610.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002610/BDB002610.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002610/BDB002610.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45479 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1