< Back to small molecule database

3-Methyltoxoflavin

E3L001865
Internal ID: BDB001865
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001865/BDB001865.sdf
Basic Properties
Compound ID
E3L001865
Internal ID
BDB001865
Molecular formula
C8H9N5O2
Molecular weight
207.193000
Exact mass
207.075625
XLogP
-1.3178
TPSA
82.6700
HBA / HBD
5 / 0
Rotatable bonds
0
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 38.00000000 nM
2 activity record(s) imported
InChIKey
CPXHNWKHOFNPDO-UHFFFAOYSA-N
SMILES
Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1
Aliases
BDBM34671 (preferred) 3-Methyltoxoflavin (source_name) BDBM34671 (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:BDBM34671 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34671 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID460747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001865/BDB001865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001865/BDB001865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001865/BDB001865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001865/BDB001865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001865/BDB001865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34671 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34671 IC50 38 nM High DOI: 10.7270/Q2JS9NZB 1