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BDBM44997

E3L002416
Internal ID: BDB002416
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002416/BDB002416.sdf
Basic Properties
Compound ID
E3L002416
Internal ID
BDB002416
Molecular formula
C19H16N6O
Molecular weight
344.378000
Exact mass
344.138559
XLogP
3.9956
TPSA
100.9000
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 13800.00000000 nM
2 activity record(s) imported
InChIKey
QWPIQPRIAKLIGZ-UHFFFAOYSA-N
SMILES
Cc1ccc(N=Nc2c(N)[nH]n3c(=O)cc(-c4ccccc4)nc23)cc1
Aliases
BDBM44997 (preferred) 2-amino-3-[(4-methylphenyl)diazenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one (source_name) BDBM44997 (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:BDBM44997 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44997 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID135431535 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(N=Nc2c(N)[nH]n3c(=O)cc(-c4ccccc4)nc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002416/BDB002416.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002416/BDB002416.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002416/BDB002416.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002416/BDB002416.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002416/BDB002416.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM44997 IC50 13800 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM44997 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1