< Back to small molecule database

BDBM43224

E3L002131
Internal ID: BDB002131
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002131/BDB002131.sdf
Basic Properties
Compound ID
E3L002131
Internal ID
BDB002131
Molecular formula
C16H15N5O2
Molecular weight
309.329000
Exact mass
309.122575
XLogP
1.0271
TPSA
82.6700
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 57.00000000 nM
2 activity record(s) imported
InChIKey
BMHKZVDHCKLDME-MDZDMXLPSA-N
SMILES
CCn1nc(/C=C/c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
Aliases
BDBM43224 (preferred) 1-ethyl-6-methyl-3-[(E)-2-phenylethenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (source_name) BDBM43224 (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:BDBM43224 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43224 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID5756371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1nc(/C=C/c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002131/BDB002131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002131/BDB002131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002131/BDB002131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002131/BDB002131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002131/BDB002131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM43224 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM43224 IC50 57 nM High DOI: 10.7270/Q2JS9NZB 1