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pyronin Y cation

E3L003722
Internal ID: BDB003722
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003722/BDB003722.sdf
Basic Properties
Compound ID
E3L003722
Internal ID
BDB003722
Molecular formula
C17H19N2O+
Molecular weight
267.352000
Exact mass
267.149190
XLogP
2.6354
TPSA
19.3900
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 30800.00000000 nM
2 activity record(s) imported
InChIKey
MTENKDNBVMPHAS-UHFFFAOYSA-N
SMILES
CN(C)c1ccc2cc3ccc(=[N+](C)C)cc-3oc2c1
Aliases
BDBM83985 (preferred) pyronin Y cation (source_name) BDBM83985 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM83985 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83985 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID7086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc2cc3ccc(=[N+](C)C)cc-3oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003722/BDB003722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003722/BDB003722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003722/BDB003722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003722/BDB003722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003722/BDB003722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83985 IC50 53200 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83985 IC50 30800 nM Low DOI: 10.7270/Q2JS9NZB 1