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BDBM51771

E3L002956
Internal ID: BDB002956
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002956/BDB002956.sdf
Basic Properties
Compound ID
E3L002956
Internal ID
BDB002956
Molecular formula
C12H10N6O2
Molecular weight
270.252000
Exact mass
270.086524
XLogP
-0.5642
TPSA
95.5600
HBA / HBD
6 / 0
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 79.00000000 nM
2 activity record(s) imported
InChIKey
HDXJYJIPXWVRSM-UHFFFAOYSA-N
SMILES
Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2
Aliases
BDBM51771 (preferred) 1,6-Dimethyl-3-(2-pyridinyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (source_name) BDBM51771 (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:BDBM51771 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM51771 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID906542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(-c2ccccn2)nc2c(=O)n(C)c(=O)nc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002956/BDB002956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002956/BDB002956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002956/BDB002956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002956/BDB002956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002956/BDB002956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51771 IC50 79 nM High DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51771 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1