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BDBM65983

E3L003274
Internal ID: BDB003274
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003274/BDB003274.sdf
Basic Properties
Compound ID
E3L003274
Internal ID
BDB003274
Molecular formula
C15H11N5
Molecular weight
261.288000
Exact mass
261.101445
XLogP
2.6479
TPSA
55.9700
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 5150.00000000 nM
2 activity record(s) imported
InChIKey
OORANODXPOOSAC-UHFFFAOYSA-N
SMILES
Cc1nn2c(-c3ccncc3)nnc2c2ccccc12
Aliases
BDBM65983 (preferred) 6-Methyl-3-(4-pyridinyl)[1,2,4]triazolo[3,4-a]phthalazine (source_name) BDBM65983 (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:BDBM65983 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM65983 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1266914 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn2c(-c3ccncc3)nnc2c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003274/BDB003274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003274/BDB003274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003274/BDB003274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003274/BDB003274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003274/BDB003274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM65983 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM65983 IC50 5150 nM Low DOI: 10.7270/Q2JS9NZB 1